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UNT Publications

2016

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2014

2013

2012

2011

2010

2009

2008

2007

2006

2005

2004

2003

2016

  1. Transition Metal Mediated C−H Activation and Functionalization: The Role of Poly(pyrazolyl)borate and Poly(pyrazolyl)alkane Ligands, B. A. McKeown, J. P. Lee, J. Mei, T. R. Cundari, T. B. Gunnoe, Euro. J. Inorg. Chem. 2016, 15,2296-2311. DOI: 10.1002/ejic.201501470

  2. A Density Functional Theory Study of Novel Catalysts for the “Green” Synthesis of Aziridines, C. S. Guan, T. R. Cundari , Comp. Theor. Chem, 2016, 1091, 64-71. DOI: 10.1016/j.comptc.2016.07.010

  3. Iron-Catalyzed Homogeneous Hydrogenation of Alkenes under Mild Conditions by a Stepwise, Bifunctional Mechanism, R. Xu, S. Chakraborty, S. B. Bellows, H. Yuan, T. R. Cundari, W. D. Jones,Comp. Theor. Chem, 2016, 6,2127-2135. DOI: 10.1021/acscatal.5b02674

  4. Theoretical Study of Two Possible Side Reactions for Reductive Functionalization of 3d Metal-Methyl Complexes by Hydroxide Ion: Deprotonation and Metal-Methyl Bond Dissociation, Fallah, H.; Horng, F.; Cundari, T., Organometallics, 2016, 35, 950-958. DOI: 10.1021/acs.organomet.5b00986

  5. Reactivity of Hydrogen On and In Nanostructured Molybdenum Nitride: Crotonaldehyde Hydrogenation, B. Wyvratt, J. Gaudet, D. B. Pardue, A. Marton, S. Rudic, E. A. Mader, T. R. Cundari, J. M. Mayer, L. T. Thompson, ACS Catalysis, 2016, 6,5797-5806. DOI: 10.1021/acscatal.6b00936

  6. A Dinitrogen Dicopper(I) Complex via a Mixed Valence Dicopper Hydride, Zhang, S.; Fallah, H.; Gardner, E. J.; Bertke, J. A.; Cundari, T. R.; Warren, T. H., Angew. Chem, 2016, 128, 10081-10085. DOI: 10.1002/anie.201603970

  7. Competing Amination and C-H Arylation Pathways in Pd/Xantphos-Catalyzed Transformations of Binaphthyl Triflates: Switchable Routes to Chiral Amines and [5]Helicene Derivatives,A. A. Ruch, S. Handa, F. Kong, V. A. Nesterov, D. R. Pahls, T. R. Cundari, L. M. Slaughter, Org. Biomol. Chem, 2016, 14, 8123-8140. DOI: 10.1039/C6OB01102K

  8. Fe(IV) Alkylidenes Are Actually Fe(II), and a Related Octahedral Fe(II) "Alkylidene" Is a Conjugated Vinyl Complex, B. P. Jacobs, R. G. Agarwal, P. T. Wolczanski, T. R. Cundari, S. N. MacMillan,Polyhedron, 2016, 116, 47-56. DOI: 10.1016/j.poly.2016.04.030

  9. The Mechanism of N-N Double Bond Cleavage by an Iron(II)-Hydride Complex;” The Mechanism of N-N Double Bond Cleavage by an Iron(II)-Hydride Complex, S. M. Bellows, N. A. Arnet, P. M. Gurubasavaraj, W. W. Brennesel, E. Bill, T. R. Cundari, P. L. Holland, J. Am. Chem. Soc, 2016, 138, 12112-12123. DOI: 10.1021/jacs.6b04654

  10. N-Heterocyclic Carbene-Based Nickel and Palladium Complexes: A DFT Comparison of the Mizoroki-Heck Catalytic Cycles, V. H. M. da Silva, A. Braga, T. R. Cundari, Organometallics , 2016, 35, 3170-3181. DOI: 10.1021/acs.organomet.6b00532

  11. Density Functional Study of Oxygen-Insertion into Niobium-Phosphorus Bonds: Novel Mechanism for Liberating P3− Synthons, G. R. Morello, T. R. Cundari, Organometallics, 2016, 35, 3624-3634. DOI: 10.1021/acs.organomet.6b00679

  12. Solvent-Dependent Thermochemistry of an Iridium/Ruthenium H2 Evolution Catalyst, K. R. Brereton, C. L. Pitman, T. R. Cundari, A. J. M. Miller, Inorg, Chem, 2016, 55, 12042-12051. DOI: 10.1021/acs.inorgchem.6b02223

  13. Aqueous Hydricities from Calculations of Reduction Potential and Acidity in Water, Brereton, K.; Bellows, S. M.; Fallah, H.; Lopez, A. A.; Adams, R. M.; Miller, A. J.; Jones, W. D.; Cundari, T. R., J. Phys. Chem. B , 2016, 120, 12911-12919. DOI: 10.1021/acs.jpcb.6b09864

  14. The Effect of Ancillary Ligands on Oxidative Addition of CH4 to Ta(III) Complexes: A = B, Al, CH, SiH, N, P, R. Parveen, T. R. Cundari,Organometallics, 2016, 36, 64-73. DOI: 10.1002/anie.201603970

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2015

  1. DFT Modeling of the Aldehyde-Water Shift Reaction with a Cationic Cp*Ir Catalyst, W. C. Ou, T. R. Cundari, ACS Catalysis, 2015, 5, 225-232. DOI: 10.1021/cs501222m

  2. A comparison of the Simmons-Smith reaction with carbenoids to nitrenoids and oxenoids, S. K. Khani, T. R. Cundari, Comp. Theor. Chem., 2015, 1056, 61-73. DOI: 10.1016/j.comptc.2015.01.005

  3. A Rhodium Catalyst for Single-Step Styrene Production, B. A. Vaughan, M. S. Webster-Gardiner, T. R. Cundari, T. B. Gunnoe, Science, 2015, 348, 421-424. DOI: 10.1126/science.aaa2260

  4. Oxy Functionalization with Cp*IrIII(NHC)(Me)(Cl) with O2: Identification of a Rare Bimetallic IrIV μ-oxo Intermediate, M. C. Lehman, D. R. Pahls, J. M. Meredith, R. D. Sommer, D. M. Heinekey, T. R. Cundari, E. A. Ison, J. Am. Chem. Soc. , 2015, 127, 3574-3584. DOI: 10.1021/ja512905t

  5. Reductive functionalization of 3d metal–methyl complexes: The greater importance of ligand than metal, H. Fallah, T. R. Cundari, Comp. Theor. Chem., 2015, 1069, 86-95. DOI: 10.1021/cs501222m

  6. First-Row Transition Metal and Lithium Pyridine-ene-amide Complexes Exhibiting N- and C-Isomers and Ligand-based Activation of Benzylic C-H Bonds, B. M. Lindley, P. T. Wolczanski, T. R. Cundari, E. B. Lobkovsky, Organometallics, 2015, – Hillhouse Memorial Issue, in press. DOI: 10.1021/acs.organomet.5b00385

  7. DFT Study of Reductive Functionalization in Cis and Trans Cobalt-Methyl-Bipyridine Complexes, S. L. Teaw, B. W. Thornton, F. Jia, J. Qian, D. R. Pahls, T. R. Cundari, Comp. Theor. Chem., 2015, 1073, 102-105. DOI: 10.1016/j.comptc.2015.09.021

  8. Methane is the Best Substrate for (sp3)C-H activation with Cp*(PMe3)Co(Me)(OTf). A Density Functional Theory Study, S. M. Bellows, T. R. Cundari, W. D. Jones, Organometallics, 2015, 34, 4032-4038. DOI: 10.1021/acs.organomet.5b00452

  9. Effect of Ligand Connectivity and Charge State on the Amination of C‒H Bonds by Copper Amide Complexes, O. Olatunji-Ojo, T. R. Cundari, Organometallics, 2015, 34,5045-5050. DOI: 10.1021/acs.organomet.5b00623

  10. Nitrene Insertion into CC and CH Bonds of Diamide-diimine Ligated Chromium and Iron Complexes, S. P. Heins, W. D. Morris, P. T. Wolczanski, E. B. Lobkovsky,  T. R. Cundari, Angew. Chem., Int. Ed. , 2015, 54, 14407-14411. DOI: 10.1002/anie.201507463

  11. Zinc(II) Mediated Carbene Insertion into C-H Bonds in Alkanes, N. Kulkarni, C. Dash, N. Jayaratna, S.  Ridlen, S. K. Khani, A. Das, X. Kou, M. Yousufuddin, T. R. Cundari, H. V. R. Dias, Inorg. Chem., 2015, 54, 11043-11045. DOI: 10.1021/acs.inorgchem.5b02134

  12. Gold Mediated Isomerization of Cyclooctyne to Ring Fused Olefinic Bicycles, H. V. R. Dias, A. Das, T. R. Cundari, M. Yousufuddin, Eur. J. Inorg. Chem., 2015, 54,11043-11045 . DOI: 10.1002/ejic.201600021

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2014

  1. DFT Study of Oxygen Atom Insertion into Metal–Methyl Bonds of Fe(II), Ru(II) and Os(II) Complexes: Study of Metal-Mediated C–O Bond Formation, D. B. Pardue, J. J. Mei, T. B. Gunnoe, T. R. Cundari, Inorg. Chem., 2014, 53 2968-2975. DOI: 10.1021/ic402759w

  2. Oxy-functionalization of Group 9 and 10 Transition Metal Methyl Ligands: Use of Pyridine-based Hemi-labile Ligands B. M. Prince, T. B. Gunnoe, T. R. Cundari Dalton. Trans., 2014, 43 7608-7614. DOI: 10.1039/c4dt00371c

  3. Theoretical Study of Reductive Functionalization of Methyl Ligands of Group 9 Complexes Supported by Two Bipyridyl Ligands: A Key Step in Catalytic Hydrocarbon Functionalization D. R. Pahls, J. T. Groves, T. B. Gunnoe, T. R. Cundari, Organometallics, 2014, 33, 1936-1944. DOI: 10.1021/om4010093

  4. Modeling of Late 3d Transition Metal Metathesis of tert-Butoxide Complexes with Amines C. R. Freitag, F. J. Birk, W. C. Ou, T. R. Cundari, Polyhedron, 2014, 80 112-116. DOI: 10.1016/j.poly.2014.02.031

  5. Reductive Functionalization of a Rh(III)-methyl Bond by Electronic Modification of the Supporting Ligand M. E. O'Reilly, D. R. Pahls, J. R. Webb, N. C. Boaz, S. Majumdar, C. D. Hoff, J. T. Groves, Thomas R. Cundari, T. B. Gunnoe, Dalton Trans.2014,43 8273-8281. DOI: 10.1039/C4DT00234B

  6. Iron Complexes Derived from {nacnac-(CH2py)2}- and {nacnac-(CH2py)(CHpy)}n Ligands: Stabilization of Fe(II) via Redox Non-innocence V. A. Williams, P. T. Wolczanski, J. Sutter, K. Meyer, E. B. Lobkovsky, T. R. Cundari Inorg. Chem., 201453 4459-4474 DOI: 10.1021/ic5001123

  7. PtII Catalyzed Hydrophenylation of α-Olefins: Variation of Linear: Branched Products as a Function of Ligand Donor Ability B. A. McKeown, B. M. Prince, Z. Ramiro, T. B. Gunnoe, T. R. Cundari ACS Catalysis, 2014,4 1607-1615 DOI: 10.1021/cs400988w

  8. C–H Activation of Pyrazolyl Ligands by Ru(II) E. E. Joslin, B. Quillian, T. B. Gunnoe, T. R. Cundari, M. Sabat, W. H. Myers, Inorg. Chem., 2014, 53, 6270-6278. DOI: 10.1021/ic500811n

  9. Hydrophenylation of Ethylene using a Cationic Ru(II) Catalyst: Comparison to a Neutral Ru(II) Catalyst S. A. Burgess, E. E. Joslin, T. B. Gunnoe,T. R. Cundari, M. Sabat, W. H. Myers, Chem. Sci. (Edge Article), 2014, 5, 4355 – 4366. DOI: 10.1039/c4sc01665c

  10. Oxygen Atom Insertion into Iron Phenyl and Methyl Bonds to Produce Phenol and Methanol: A Key Step for Catalytic Hydrocarbon Functionalization J. J. Mei, S. E. Kalman, D. B. Pardue, T. B. Gunnoe, T. R. Cundari, M. Sabat, Organometallics, 2014, 33, 5597-5605. DOI: 10.1021/om500914h

  11. The Curious Case of Mesityl Azide and Its Reactivity with bpyNiEt2 T. M. Figg, B. M. Otten, G. L. Hillhouse, T. R. Cundari, Inorg. Chem., 2014, 53, 11633–11639. DOI: 10.1021/ic501766k

  12. DFT Study of the Reaction of a Two-Coordinate Iron(II) Dialkyl Complex with Molecular Oxygen B. M. Prince, T. R. Cundari, C. J. Tymczak, J. Phys. Chem. A, 2014, 118, 11056-11061. DOI: 10.1021/jp5082438

  13. Disparate Reactivity from Isomeric {Me2C(CH2N=CHpy)2} and {Me2C(CH=NCH2py)2} Chelates in Iron Complexation E. B. Hulley, V. A. Williams, W. D. Morris, P. T. Wolczanski, K. Hernandez-Burgos, E. B. Lobkovsky, T. R. Cundari, Polyhedron, 2014, 84, 182-191.(invited, Bercaw 70th Birthday Special Issue) DOI: 10.1016/j.poly.2014.07.039

  14. Impact of Divalent Metal Cations on the Catalysis of Peptide Bonds: A DFT Study B. L. Ingle, T. R. Cundari, J. Coord. Chem., 2014, 67, 3920-3931.(invited, Costamagna special issue) DOI: 10.1080/00958972.2014.964223

  15. Understanding the Effect of Ancillary Ligand on Concerted Metalation Deprotonation by Phe-boxIr(OAc)2(H2O): A DFT Study D. R. Pahls, K. E. Allen, K. I. Goldberg, T. R. Cundari, Organometallics, 2014, 33, 6413-6419. DOI: 10.1021/om500752m

  16. Reductive Functionalization of a Rh(III)-methyl Bond in Acidic Media: A Key Step in the Electrophilic Functionalization of Methane M. O’Reilly, D. R. Pahls, T. R. Cundari, T. B. Gunnoe, Organometallics, 2014, 33, 6504–6510. DOI: 10.1021/om5008456

  17. Experimental and Computational Studies of the Ruthenium-Catalyzed Hydrosilylation of Alkynes: Mechanistic Insights to Regio- and Stereoselective Formation of Vinylsilanes Chae Yi, R. Gao, T. R. Cundari, D. R. Pahls, Organometallics, 2014, 33, 6937-6944. DOI: 10.1021/om501019j

  18. Carbon–Hydrogen Bond Activation, C–N Bond Coupling, and Cycloaddition Reactivity of a Three-Coordinate Nickel Complex Featuring a Terminal Imido Ligand D. J. Mindiola, R. Waterman, V. M. Iluc, S. Baldwin, T. R. Cundari, G. L. Hillhouse, Inorg. Chem., 2014, 53, 13227-13238. DOI: 10.1021/ic5026153

  19. A Versatile Tripodal Cu(I) Reagent for C–N Bond Construction via Nitrene-Transfer Chemistry: Catalytic Perspectives and Mechanistic Insights on C–H Aminations/Amidinations and Olefin Aziridinations, V. Bagchi, P. Paraskevopoulou, P. Das, L. Chi, Q. Wang, A. Choudhury, J. S. Mathieson, L. Cronin, D. B. Pardue, T. R. Cundari, G. Mitrikas, Y. Sanakis, P. Stavropoulos, J. Am. Chem. Soc., 2014, 136, 11362-11381. DOI: 10.1021/ja503869j

  20. Impact of d-Orbital Occupation on Metal Carbon Bond Functionalization, E. C. Garrett, T. M. Figg, T. R. Cundari, Inorg. Chem., 2014, 53,7789-7798. DOI: 10.1021/ic5015048

  21. Molecular and Electronic Structure of Cyclic Trinuclear Au(I) Carbeniate Complexes. Insight for Structure/Luminescence/Conductivity Relationships, R. N. McDouglad Jr., B. Chilukuri, H. Rabaâ, O. Elbjeirami, X. Wang, V. Nesterov, T. R. Cundari, M. A. Omary, Inorg. Chem., 2014, 53,7485 -7499. DOI: 10.1021/ic500808q

  22. Iron and Chromium Complexes Containing Tridentate Chelates Based on Nacnac and Imino- and Methyl-Pyridine Components: Triggering C-C(X) Bond Formation, W. D. Morris, P. T. Wolczanski, J. Sutter, K. Meyer, T. R. Cundari, E. B. Lobkovsky, Inorg. Chem., 2014, 53,7467-7484. DOI: 10.1021/ic500807y

  23. Copper(II) Anilides in sp3 C-H Amination, Jang, E.; McMullin, C. L.; Kab, M.; Meyer, K.; Cundari, T. R.; Warren, T. H. J. Am. Chem. Soc., 2014, 136, 10930-10940. DOI: 10.1021/ja5026547

  24. Iridium, Rhodium and Ruthenium Catalysts for the "Aldehyde-Water Shift" Reaction, T. P. Brewster, W. C. Ou, J. C. Tran, K. I. Goldberg, S. K. Hanson, T. R. Cundari, D. M. Heinekey, ACS Catatysis, 2014, 4,3034-3038. DOI: 10.1021/cs500843a

  25. The Role of Strong Electrostatic Interactions at the Dimer Interface of Human Glutathione Synthetase, M. De Jesus, B. L. Ingle, T. R. Cundari, M. E. Anderson, Protein Journal, 2014, 33, 403-409. DOI: 10.1007/s10930-014-9573-y

  26. Reactivity Studies of a Three-Coordinate Nickel Complex Featuring a Terminal Imido Ligand. Carbon-Hydrogen Activation, C-N Bond Formation, and Cycloaddition Chemistry, D. J. Mindiola, R. Waterman, V. M. Iluc, S. Baldwin, T. R. Cundari, G. L. Hillhouse, Inorg. Chem., 2014, 33, 13227-13238. DOI: 10.1021/ic5026153

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2013

  1. Single-Electron Oxidation of N-Heterocyclic Carbene-Supported Nickel Amides Yielding Benzylic C-H Activation, C. A. Laskowski, G. R. Morello, C. T. Saouma, T. R. Cundari, G. L. Hillhouse, Chem. Sci. (Edge Article), 2013, 4 170-174. DOI: 10.1039/C2SC21345A

  2. Variable Pathways for Oxygen Atom Insertion into Metal-Carbon Bonds: The Case of Cp*W(O)2(CH2SiMe3), J. J. Mei, K. M. Carsch, C. R. Freitag, T. B. Gunnoe, T. R. Cundari J. Am. Chem. Soc, 2013, 135 424-435. DOI: 10.1021/ja309755g

  3. Metal Mediated Oxo Insertion into Platinum-Carbon Bonds: A Computational Hammett Analysis,T. M. Figg, T. R. Cundari Dalton Trans, 2013, 42 4114 - 4121. DOI: 10.1039/C2DT31983G

  4. Mechanism of Hydrogenolysis of an Iridium-Methyl Bond: Evidence for a Methane Complex Intermediate, J. Campos, E. Carmona, M. Brookhart, S. Kundu, D. R. Pahls, T. R. Cundari J. Am. Chem. Soc, 2013, 135 1217-1220. DOI: 10.1021/ja310982v

  5. Periodic Trends in Metal Mediated CO2 Activation, C. Liu, T. R. Cundari, A. K. Wilson Applications of Molecular Modeling to Challenges in Clean Energy American Chemical Society Symposium Series, G. Fitzgerald, N. Govind (Eds.), ACS: Washington, D. C., 2013, Chapter 5, pp. 67 - 88 DOI: 10.1021/bk-2013-1133.ch005

  6. Complete Methane-to-Methanol Catalytic Cycle: A DFT Study of Oxygen Atom Transfer from N2O to late-row (M = Ni, Cu, Zn) β-diketiminate C-H Activation Catalysts, C. M. McMullin, A. W. Pierpont, T. R. Cundari Polyhedron (100th Anniversry of the Award of the 1913 Nobel Prize in Chemistry to Alfred Werner special issue, Invited), 2013, 52 945-956. DOI: 10.1016/j.bbr.2011.03.031

  7. Selective Extraction of N2 from Air by Diarylimine Iron Complexes, E. R. Bartholomew, E. C. Volpe, P. T. Wolczanski, E. B. Lobkovsky, T. R. Cundari J. Am. Chem. Soc., 2013, 135 3295 - 3312. DOI: 10.1021/ja311021u

  8. C-C Bond Formation and Related Reactions at the CNC Backbone in (smif)FeX (smif = 1,3-di-(2-pyridyl)-2-azaallyl): Dimerizations, 3+2 Cyclization, and Nucleophilic Attack; Hydrogenations and Alkyne Trimerization (X = N(TMS)2, dpma (di-(2-pyridyl-methyl)-amide)), B. A. Frazier, P. T. Wolczanski, S. C. Bart, K. Meyer, T. R. Cundari, E. B. Lobkovsky Inorg. Chem., 2013, 52 3511 - 3527. DOI: 10.1021/ic302783y

  9. Facile and Regioselective C-H Bond Activation of Aromatic Substrates by an Fe(II) Complex Involving a Spin-Forbidden Pathway, S. E. Kalman, A. Petit, T. B. Gunnoe, D. H. Ess, T. R. Cundari, M. Sabat Organometallics, 2013, 321797 - 1806. DOI: 10.1021/om301219t

  10. Pt(II) Catalyzed Ethylene Hydrophenylation: Switching Selectivity between Alkyl and Vinyl Benzene Production, B. A. McKeown, H. E. Gonzalez, M. R. Friedfeld, A. M. Brosnahan, T. B. Gunnoe, T. R. Cundari, M. Sabat Organometallics, 2013, 32 2857-2865. DOI: 10.1021/om400306w

  11. Use of [SbF6]- to Isolate Cationic Copper and Silver Adducts with More than one Ethylene on the Metal Center, Mauro Fianchini, Charles F. Campana, Thomas R. Cundari, and H. V. Rasika Dias Organometallics, 2013, 32 3034-3041. DOI: 10.1021/om4002439

  12. PtII Catalyzed Ethylene Hydrophenylation: Influence of Dipyridyl Chelate Ring Size on Catalyst Activity and Longevity, B. A. McKeown, H. E. Gonzalez, T. B. Gunnoe, T. R. Cundari, M. Sabat ACS Catalysis, 2013, 3 1165 - 1171. DOI: 10.1021/cs400231f

  13. Electronic and Charge-Transport Properties of the Au3(CH3N═COCH3)3 Crystal: A Density Functional Theory Study, Lingyun Zhu, Veaceslav Coropceanu, Yuanping Yi, Bhaskar Chilukuri, Thomas R. Cundari, and Jean-Luc Brédas J. Phys. Chem. Lett., 2013, 42 2186-2189. DOI: 10.1021/jz400950v

  14. C-H Activation by Multiply Bonded Complexes with Potentially Non-Innocent Ligands: A Computational Study, O. A. Olatunji-Ojo, T. R. Cundari; Inorg. Chem, 2013, 52 (14), 8106-8113. DOI: 10.1080/14786435.2013.827801

  15. Cooperative Carbon Capture Capabilities in Multivariate MOFs Decorated with Amino Acid Side Chains: A Computational Study, M. L. Drummond, T. R. Cundari, A. K. Wilson J. Phys. Chem. C, 2013, 117 14717-14722. DOI: 10.1021/jp4053538

  16. Computational Study of Carbon-Hydrogen Bond Deprotonation by Alkali Metal Superbases, Pardue, D. B., Gustafson, S. J., Periana, R. A., Ess, D. H., Cundari, T. R. Comp. Theor. Chem. , 2013, 1019, 85-93. DOI: 10.1016/j.comptc.2013.06.041

  17. Computational Hammett Analysis of Redox Based Oxy-Insertion by Pt(II) Complexes, T. M. Figg, T. R. Cundari, Dalton Trans. (Crabtree Special Issue) (Invited), 2012, 42 4114-4121. DOI: 10.1039/C2DT31983G

  18. Lewis Bases Trigger Intramolecular CH-Bond Activation: (silox)2W=NtBu <=> (silox)((η2-O,C-OSitBu2CMe2CH2)HW=NtBu (silox = OSitBu3), M. Marshak, D. C. Rosenfeld, W.D. Morris, P. T. Wolczanski, E. B. Lobkovsky, T. R. Cundari Eur. J. Inorg. Chem. (Invited), 2013, 22-23 4056 - 4067. DOI: 10.1002/ejic.201300234

  19. Pt(II) and Rh(III) Hydrocarbyl Complexes Bearing Coordinated Oxygen Atom Delivery Reagents, J. R. Webb, T. M. Figg, B. M. Otten, T. B. Gunnoe, T. R. Cundari, M. Sabat Eur. J. Inorg. Chem, 2013, 25 4515-4525. DOI: 10.1002/ejic.201300434

  20. Spin Crossover during β-hydride Elimination in High-spin Iron(II) and Cobalt(II) Alkyl Complexes;, S. M. Bellows, T. R. Cundari, P. L. Holland, Organometallics, 2013, 32 4741-4851. DOI: 10.1021/om400325x

  21. Structure and Bonding of Palladium Oxos as Possible Intermediates in Metal–Carbon Oxy Insertion Reactions, T. M. Figg, G. Schoendorff, B. Chiulukuri, T. R. Cundari, Organometallics, 2013, 32 4993-4996. DOI: 10.1021/om400290r

  22. Chemical Bonds Involving d-Orbitals, T. R. Cundari, Chem. Commun. (invited) , 2013, 49 9521-9525. DOI: 10.1039/c3cc45204b

  23. Methane C—H Bond Activation by “Naked” Alkali Metal Imidyl and Alkaline Earth Metal Imide Complexes. The Role of Ligand Spin and Nucleophilicity, B. M. Prince, T. R. Cundari, J. Phys. Chem. A , 2013, 49 9245 - 9251. DOI: 10.1021/jp404951e

  24. Silver(I) Complexes of Tris(pyrazolyl)borate Ligands Bearing Six Trifluoromethyl and Three Additional Electron-Withdrawing Substituents, N. B. Jayaratna, D. B. Pardue, M. Yousufuddin, K. G. Thakur, T. R. Cundari, H. V. R. Dias J. Chem. Soc., Dalton, 2013, 42, 15399-15410. DOI: 10.1039/c3dt52152d

  25. Gold mediated expulsion of dinitrogen from organic azides, C. Dash, M. Yousufuddin, T. R. Cundari, H. V. R. Dias J. Am. Chem. Soc. , 2013, 135 15479 – 15488. DOI: 10.1021/ja406027x

  26. Activation of Carbon–Hydrogen Bonds by 1,2-CH-addition Across Metal–Heteroatom Bonds, J. R. Webb, S. A. Burgess, T. R. Cundari, T. B. Gunnoe, Dalton Trans. (Perspective) (Invited) , 2013, 42 16646 - 16665. DOI: 10.1039/C3DT52164H

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2012

  1. Reaction of CuI with Dialkylperoxides: CuII-alkoxides, Alkoxy Radicals and C-H Etherification , R. T. Gephart III, C. L. McMullin, N. Sapiezynski, E. S. Jang, M. J. B. Aguila, T. R. Cundari, T. H. Warren J. Am. Chem. Soc., 2012, 134 17350-17353. DOI: 10.1021/ja3053688

  2. The Nature of Protein-CO2 Interactions as Elucidated via Molecular Dynamics, M. L. Drummond, A. K. Wilson, and T. R. Cundari, J. Phys. Chem. B, 2012, 11611578-11593. DOI: 10.1021/jp304770h

  3. Catalytic Hydroarylation of Olefins Using TpRu(L)(NCMe)Ph (L = 2,6,7-Trioxa-1-phosphabicyclo[2,2,1]heptane): Comparison to TpRu(L')(NCMe)Ph Systems [L' = CO, PMe3, P(pyr)3 or P(OCH2)3CEt)], E. E. Joslin, T. B. Gunnoe, M. Sabat, C. L. McMullin, T. R. Cundari, W. H. Myers, Organometallics, 2012, 31 6851-6860. DOI: 10.1021/om300676e

  4. A Biomimetic Pathway for Vanadium-Catalyzed Aerobic Oxidation of Alcohols: Evidence for a Base-Assisted Dehydrogenation Mechanism, B. N. Wigington, S. K Hanson, M. L. Drummond, T. R. Cundari, D. L. Thorn, S. L. Scott, Chem. Eur. J., 2012, 18 14981 - 14988. DOI: chem.201202499

  5. Reductive Elimination of Alkylamines from Low-Valent Palladium (II) Alkyl-Amido Complexes, P. S. Hanley, S. L. Marquard, T. R. Cundari, J. F. Hartwig, J. Am. Chem. Soc., 2012, 134 15281–15284. DOI: 10.1021/ja307558x

  6. Intramolecular Hydroalkoxylation and Hydroamination of Alkynes Catalyzed by Cu(I) Complexes, S. A. Delp, J. Uddin, N. A. Cochrane, T. B. Gunnoe, T. R. Cundari, M. Sabat, ACS Catalysis, 2012, 2 2182-2193. DOI: 10.1021/cs300544w

  7. Flavin-catalyzed Insertion of Oxygen into Rhenium-Methyl Bonds, M. J. Pouy, E. M. Milczek, T. B. Gunnoe, T. M. Figg, B. M. Prince, B. M. Otten, T. R. Cundari, J. Am. Chem. Soc., 2012, 134 (31) 12920-12923. DOI: 10.1021/ja3054139

  8. Complete Methane-toMethanol Catalytic Cycle: A DFT Study of Oxygen Atom Transfer from N2O to late-row (M = Ni, Cu, Zn) β-diketiminate C-H Activation Catalysts, C. L. McMullin, A. W. Pierpont, T. R. Cundari, Polyhedron, 2012, In Press. (Special Werner Issue). (invited). DOI:10.1016/j.poly.2012.07.019

  9. Synthetic Approaches to (smif)2Ti (smif = 1,3-di-(2-pyridyl)-2-azallyl) Reveal Redox Non-Innocence and C-C Bond-Formation, B. A. Frazier, P. T. Wolczanski, I. Keresztes, S. DeBeer, E. B. Lobkovsky, A. W. Pierpont, T. R. Cundari, Inorg. Chem., 2012, 51 8177-8186. DOI:10.1021/ic300590t

  10. A Mechanistic Study of Oxy-insertion into Nickel-Carbon Bonds with Nitrous Oxide, T. M. Figg, T. R. Cundari, Inorg. Chem., 2012, 31 (14) 4998-5004. DOI: 10.1021/om300270x

  11. The Role of Iron-β-diketiminate Fragments and Potassium Promoters in N2 Fixation, T. M. Figg, P. L. Holland, T. R. Cundari, Inorg. Chem., 2012, 51 (14) 7546-7550. DOI: 10.1021/ic300150u

  12. Protein-Based Carbon Capture: Progress and Potential, M. L. Drummond, T. R. Cundari, A. K. Wilson, Greenhouse Gas. Sci. Tech., 2012, in press. (perspective). (invited). DOI: 10.1002/ghg.1287

  13. C-H functionalization Reactivity of a Nickel-imide, S. Wiese, J. L. McAfee, D. R. Pahls, C. L. McMullin, T. R. Cundari, T. H. Warren, J. Am. Chem. Soc., 2012, 134 (24) 10114-10121. DOI: 10.1021/ja302149k

  14. DFT Modeling of a Methane-to-Methanol Catalytic Cycle via Group 6 Organometallics. The Role of Metal in Determining the Mode of C-H Activation, K. M. Carsch, T. R. Cundari, Comp. Theo. Chem., 2012, 980, 133-137. DOI: 10.1016/j.comptc.2011.11.039

  15. Surface interactions of Au(I) cyclo timer with high and low work function electrode metals, B. Chilukuri, T. R. Cundari, Surface Science, 2012, 606, 1100-1107. DOI: 10.1016/j.susc.2012.03.007

  16. The Importance of Secondary Structure Interactions in CO2-Protein Binding Patterns, M. L. Drummond, A. K. Wilson, T. R. Cundari, J. Mol. Model., 2012 18, 2527-2541. DOI: 10.1007/s00894-011-1276-0

  17. Coordination Chemistry of 4-methyl-2,6,7-trioxa-1-phosphabicyclo[2,2,1]heptane: Preparation and Characterization of Ru(II) Complexes, E. E. Joslin, T. B. Gunnoe, M. Sabat, C. L. McMullin, T. R. Cundari, W. H. Myers, Inorg. Chem., 2012, 51 (8), 4791-4801. DOI: 10.1021/ic300109b

  18. Carbon Dioxide Migration Pathways in Proteins, M. L. Drummond, A. K. Wilson, T. R. Cundari, J. Phys. Chem. Lett., 2012, 3,830-833. DOI: 10.1021/jz3001085

  19. CO2 Reduction on Transition Metal (Fe, Co, Ni, and Cu) Surfaces: In Comparison with Homogeneous Catalysis, C. Liu, T. R. Cundari, A. K. Wilson, J. Phys. Chem. C, 2012, 116 (9), 5681-5688. DOI: 10.1021/jp210480c

  20. DFT Study of Methane C—H Activation by PtII-N-Heterocyclic Carbene Complexes. The Importance of Having the Ligands in the Right Place at the Right Time, B. P. Prince, T. R. Cundari, Organometallics, 2012, 31, 1042–1048. DOI: 10.1021/om201114d

  21. Thermal Conduction Analysis of Layered Functionally Graded Materials, O. A. Olatunji-Ojo, S. K. S. Boetcher, T. R. Cundari, Comp. Mat. Sci., 2012, 54 329-335. DOI: 10.1061/jcommatsci.2011.10.006

  22. Carbon–Oxygen Bond Formation via Organometallic Baeyer–Villiger Transformations: A Computational Study on the Impact of Metal Identity, T. M. Figg, J. R. Webb, T. B. Gunoe, T. R. Cundari, J. Am. Chem. Soc., 2012, 134 (4), 2332-2339. DOI: 10.1021/ja2102778

  23. A Computational Comparison of Ni(II) and Pt(II) Hydrido-tris(pyrazolyl)borate Supported Hydroarylation Catalysis, T. R. Cundari, H. E. Gonzalez, J. Mol. Cat. A, 2012, 353-354, 1-6. DOI: 10.1016/j.molcata.2011.11.007

  24. DFT Study of Group 8 Catalysts for the Hydroarylation of Olefins: Influence of Ancillary Ligands and Metal Identity, G. R. Morello, T. R. Cundari, T. B. Gunnoe, J. Organomet. Chem., 2012, 697 (1), 15-22. DOI: 10.1016/j.organchem.2011.09.019

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2011

  1. Mechanistic Studies of Ethylene Hydrophenylation Catalyzed by Bipyridyl Pt(II) Complexes, B. A. McKeown, H. E. Gonzalez, M. R. Friedfeld, T. B. Gunnoe, T. R. Cundari, M. Sabat, J. Am. Chem. Soc., 2011, 133 (47), 19131-19152. DOI: 10.1021/ja206064v

  2. Dinitrogen Activation by Low-Coordinate Transition Metal Complexes, A. W. Pierpont, T. R. Cundari, J. Coord. Chem., 2011, 64, 18, 3123-3135. DOI: 10.1080/00958972.2011.616586

  3. Reaction Mechanism of the Reverse Water-gas Shift Reaction Using First-row Middle Transition Metal Catalysts L'M(M: Fe, Mn, Co): A Computational Study, C. Liu, T. R. Cundari, A. K. Wilson, Inorg. Chem., 2011, 50, (18), 8782-8789. DOI: 10.1021/ic200602v

  4. DFT Study of the Reactivity of Methane and Dioxygen with d10-L2M Complexes, T. R. Cundari, B. M. Prince, J. Organomet. Chem., 2011, 696 (25), 3982-3986. DOI: 10.1016/j.jorganchem.2011.06.015

  5. A First-principles Study of Diatomic NiAl: Ground State, Structure, and Spectroscopic Constants, T. R. Cundari, S. S. Janardan, O. Olatunji-Ojo, B. R. Wilson, Intern. J. Quantum Chem., 2011, 111, 4303-4308. DOI: 10.1002/qua.22962

  6. A Masked Two-Coordinate Cobalt(I) Complex That Activates C-F Bonds, Thomas R. Dugan, Xianru Sun, Olayinka Olatunji-Ojo, Thomas R. Cundari, Elena V. Rybak-Akimova, and Patrick L. Holland, J. Am. Chem. Soc., 2011, 133, 12418-12421. DOI: 10.1021/ja2052914

  7. Aspartate 458 of Human Glutathione Synthetase is Important for Cooperativity and Active Site Structure, T. Brown, M. L. Drummond, S. Barelier, A. Dinescu, S. Hernandez, A. S. Crutchfield, K. D. Slavens, T. R. Cundari, M. E. Anderson, Biochem. Biophys. Res. Comm., 2011, 411, 536-542. DOI: 10.1016/j.bbrc.2011.06.166

  8. Non-Redox Oxy-Insertion via Organometallic Baeyer-Villiger Transformations: A Computational Hammett Study of Platinum(II) Complexes, T. M. Figg, T. R. Cundari, T. B. Gunnoe, Organometallics, 2011, 30, 3779-3785. DOI: 10.1021/om200258d

  9. Valine 44 and Valine 45 of Human Glutathione Synthetase are Key for Subunit Stability and Negative Cooperativity, K. D. Slavens, T. R. Brown, K. A. Barakat, T. R. Cundari, M E. Anderson, Biochem. Biophys. Res. Comm., 2011, 410, 597-601. DOI: 10.1016/j.bbrc.2011.06.034

  10. Selectivity and Mechanism of Hydrogen Atom Transfer By an Isolable Imidoiron(III) Complex, R. E. Cowley, N. A. Eckert, T. R. Cundari, T. Figg, S. Vaddadi, P. L. Holland, J. Am. Chem. Soc., 2011, 133, 9797-9811. DOI: 10.1021/ja2005303

  11. Pt(II) and Pt(IV) Amido, Aryloxide and Hydrocarbyl Complexes: Synthesis, Characterization, and Reaction with Dihydrogen and Substrates that Possess C-H Bonds, J. R. Webb, C. Munro-Leighton, A. W. Pierpont, J. T. Gurkin, T. Brent Gunnoe, T. R. Cundari, M. Sabat, J. L. Petersen, P. D. Boyle, Inorg. Chem., 2011, 50, 4195-4211. (Cover article) DOI: 10.1021/ic200153n

  12. Carbon Dioxide Reduction by Early Metal Compounds: A Propensity for Oxygen Atom Transfer, V. A. Williams, D. R. Manke, P. T. Wolczanski, T. R. Cundari, Inorg. Chim. Acta, 2011, 369, 203-214. DOI: doi:10.1016/j.ica.2010.12.045

  13. Modeling the Deposition of Metal Atoms on a p-Type Organometallic Conductor: Implications for Stability and Electron Transfer, B. Chilukuri, T. R. Cundari, J. Phys. Chem. C, 2011, 115, 5997-6003. DOI: 10.1021/jp111337r

  14. A Two-Coordinate Nickel Imido Complex that Effects C-H Activation, C A. Laskowski, A. J. M. Miller, G. L. Hillhouse, T. R. Cundari, J. Am. Chem. Soc., 2011, 133, 771-773. DOI: 10.1021/ja1101213

  15. Synthesis and Characterization of (smif)2Mn (n = 0, M = V, Cr, Mn, Fe, Co, Ni, Ru; n = +1, M = Cr, Mn, Co, Rh, Ir; smif = 1,3-(2-pyridyl)-2-azaallyl), B. A. Frazier, E. R. Bartholomew, P. T. Wolczanski, S. DeBeer, M. Santiago-Berrios, E. B. Lobkovsky, S. C. Doucette, S. Mossin, K. Meyer, T. R. Cundari Inorg. Chem., 2011, 50, 12414-12436. DOI: 10.1021/ic200376f

  16. Well-defined Copper(I) Amido Complex and Aryl Iodides Reacting to Form Aryl Amines, Samuel A. Delp, Laurel A. Goj, Colleen Munro-Leighton, Mark J. Pouy, John P. Lee, T. Brent Gunnoe, Thomas R. Cundari and Jeffrey L. Petersen, Organometallics , 2011, 30, 55-57. DOI: 10.1021/om101084e

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2010

  1. Ligand Lone-Pair Influence on Hydrocarbon C-H Activation: A Computational Perspective, D. H. Ess, T. B. Gunnoe, T. R. Cundari, W. A. Goddard III, R. A. Periana, T. J. Meyer, Organometallics, 2010, 29, 24, 6801-6815. DOI: 10.1021/om100974q

  2. Catalytic C-H Amination with Unactivated Amines via Copper(II) Amides, S. Wiese, Y. M. Badiei, S. Mossin, R. T. Gephard, M. M. Melzer, M. S. Varonka, K. Meyer, T. R. Cundari, T. H. Warren, Angew. Chem. Int. Ed., 2010, 122, 58, 9034-9039. DOI: 10.1002/ange.201003676

  3. First-principle Study of Structure and Stability of Nickel Carbides, Josh S. Gibson, Jamal Uddin, Thomas R. Cundari, Nelli K. Bodiford, and Angela K. Wilson, J. Phys. Condensed Matter, 2010, 22, 445503/1-7. DOI: 10.1088/0953-8984/22/44/445503

  4. Structure and Dynamics of the Glycine Triad in Human Glutathione Synthetase, M. E. Anderson, T. R. Cundari, S. Barelier, K. Slavens, T. Brown, A. Dinescu, Biochem. Biophys. Res. Comm., 2010, 400, 511-516. DOI: 10.1016/j.bbrc.2010.08.081

  5. Pnictogen-Hydride Activation by (silox)3Ta (silox = tBu3SiO); Attempts to Circumvent the Constraints of Orbital Symmetry in N2 Activation, E. B. Hulley, J. Bonanno, P. Wolczanski, T. Cundari, E. Lobkovsky, Inorg. Chem., 2010, 49, 8524-8544. DOI: 10.1021/ic101147x

  6. Three-Coordinate Terminal Imidoiron(III) Complexes: Structure, Spectroscopy, and Mechanism of Formation, R. E. Cowley, N. A. Eckert, N. J. DeYonker, C. Flaschenriem, T. R. Cundari, S. DeBeer George, E. Bill, P. L. Holland, Inorg. Chem., 2010, 49, 6172-6187. DOI: 10.1021/ic100846b

  7. Theoretical Studies on the Catalysis of the Reverse Water Gas Shift Reaction Using First-row Transition Metal β-diketiminato Complexes, C. Liu, L. Munjanja, T. R. Cundari, A. K. Wilson, J. Phys. Chem. A, 2010, 114, 6207-6216. DOI: 10.1021/jp911616y

  8. Copper-Catalyzed Phosphinidene Transfer to Ethylene, Acetylene and Carbon Monoxide: A Computational Study, M. J. Amme, A. B. Kazi, T. R. Cundari, International Journal of Quantum Chemistry, 2010, 110, 1702-1711. DOI: 10.1002/qua.22297

  9. Computational and Experimental Studies of Methyl Group Exchange Between Palladium(II) Centers, M. S. Remy, T. R. Cundari, M. S. Sanford, Organometallics, 2010, 29, 1522-1525. DOI: 10.1021/om901039u

  10. Net Hydrogenation of Pt-NHPh Bond Is Catalyzed by Elemental Pt, J. R. Webb, A. W. Pierpont, C. Munro-Leighton, T. B. Gunnoe, T. R. Cundari, P. D. Boyle, J. Am. Chem. Soc., 2010, 132, 4520-4521. DOI: 10.1021/ja9102309

  11. Modified Embedded Atoms Method (MEAM) Study of the Mechanical Properties of Carbon Nanotube Reinforced Nickel Composites, J. Uddin, T. R. Cundari, A. K. Wilson, S. G. Srinivasan, M. I. Baskes, Phys. Rev. B, 2010, 81, 104103/1-12. DOI: 10.1103/PhysRevB.81.104103

  12. Computational Study of Methane C-H Activation with First-Row Late Transition Metal (M: Fe, Co, Ni) LnM=E Catalysts, T. R. Cundari, A. W. Pierpont, Inorg. Chem., 2010, 49, 2038-2046. DOI: 10.1021/ic901250z

  13. Determination of the Active Site of Sphingomonas chlorophenolica 2,6-dichloro-p-hydroquinone dioxygenase (PcpA), T. E. Machonkin, P. L. Holland, K. N. Smith, J. S. Liberman, A. Dinescu, T. R. Cundari, S. S. Rocks, J. Biol. Inorg. Chem., 2010, 15, 291-301. DOI: 10.1007/s00775-009-0602-9

  14. Towards Greener Carbon Capture Technologies: A Pharmacophore-Based Approach to Predict CO2 Binding Sites in Proteins, M. L. Drummond, T. R. Cundari, A. K. Wilson, Energy & Fuels, 2010, 24, 1464-1470. DOI: 10.1021/ef901132v

  15. Periodic and Molecular Modeling Study of Donor-Acceptor Interactions in (dbbpy)Pt(tdt)•(TENF) and [Pt(dbbpy)(tdt)]2•(TENF), B. Chilukuri, Rabaâ, T. R. Cundari, J. M. Hudson, M. A. Omary, C. Minot, Organometallics, 2010, 29, 795-800. DOI: 10.1021/om900676m

  16. Palladium-Catalyzed C-H Activation/C-N Bond Formation Reactions: DFT Study of Reaction Mechanisms and Reactive Intermediates, Z. Ke, T. R. Cundari, Organometallics, 2010, 29, 821-834. DOI: 10.1021/om900895t

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2009

  1. The correlation consistent Composite Approach (ccCA): Efficient and pan-periodic Kinetics and Thermodynamics, T. R. Cundari, N. J. DeYonker, A. K. Wilson, Advances in the Theory of Atomic and Molecular Systems Conceptual and Computational Advances in Quantum Chemistry, Springer, 2009, 19, 197-224. DOI: 10.1007/978-90-481-2596-8_9

  2. Activation of Carbon-Hydrogen and Hydrogen-Hydrogen Bonds by Copper-Nitrenes. A Comparison of Density Functional Theory and Composite Ab Initio Methods, S. Tekarli, T. R. Cundari, J. Comp. Theor. Chem., 2009, 5, 2959-2966. DOI: 10.1021/ct900277m

  3. CO2-formatics: How Do Proteins Bind Carbon Dioxide?, T. R. Cundari, A. K. Wilson, M. L. Drummond, H. E. Gonzalez, K. R. Jorgensen, S. Payne, J. Braunfeld, M. De Jesus, V. M. Johnson, J. Chem. Info. Model., 2009, 49, 2111-2115. DOI: 10.1021/ja904370h

  4. Group-Transfer Reactions of Nickel-Carbene and -Nitrene Complexes with Organoazides and Nitrous Oxide that Form New C=N, C=O, and N=N Bonds, N. D. Harrold, R. Waterman, G. L. Hillhouse, T. R. Cundari, J. Am. Chem. Soc., 2009, 131, 12872-12873. DOI: 10.1021/ja904370h

  5. Molecular DFT Structure and Packing Effect of Thiodipropionic and Dithiodiglycolic Acids and Salts, H. Rabaâ, A. Ennaciri, T. R. Cundari, Mohammad A. Omary, C. Fan, Journal of Molecular Structure: THEOCHEM, 2009, 911, 52-57. DOI: 10.1016/j.theochem.2009.06.038

  6. A Computational Study of Metal-Mediated Decomposition of Nitrene Transfer Reagents, T. R. Cundari, G. R. Morello, J. Org. Chem., 2009, 74, 5711-5714. DOI: 10.1021/jo900941u

  7. Performance of Density Functional Theory for 3d Transition Metals-Containing Complexes: Utilization of the Correlation Consistent Basis Sets, S. Tekarli, M. L. Drummond, T. G. Williams, T. R. Cundari, A. K. Wilson, J. Phys. Chem., 2009, 113, 8607-8614. DOI: 10.1021/jp811503v

  8. Cobalt-Dinitrogen Complexes With Weakened N-N Bonds, K. Ding, A. W. Pierpont, W. W. Brennessel, G. Lukat-Rodgers, K. R. Rodgers, T. R. Cundari, P. L. Holland, J. Am. Chem. Soc., 2009, 131, 9471-9472. DOI: 10.1021/ja808783u

  9. Accurate Thermochemistry for Transition Metal Complexes from First-Principles Calculations, N. J. DeYonker, T. G. Williams, A. E. Imel, T. R. Cundari, A. K. Wilson, J. Chem. Phys., 2009, 131, 024106. DOI: 10.1063/1.3160667

  10. Towards the Intrinsic Error of the correlation consistent Composite Approach (ccCA), N. J. DeYonker, B. R. Wilson, T. G. Williams, A. W. Pierpont, T. R. Cundari, A. K. Wilson, Mol. Phys., 2009, 107, 1107-1121. DOI: 10.1080/00268970902744359

  11. Combined Tight Binding/DFT Investigation of the Electronic Structure of Triimine-Platinum(II)/TCNQ Extended Stacks: Theoretical Prediction of Metallic Behavior, H. Rabaâ, T. R. Cundari, M. A. Omary, Can. J. Chem., 2009, 87, 775-783. DOI: 10.1139/v08-175

  12. The Enthalpy of Formation of the Cyclohexadienyl Radical and the C-H Bond Enthalpy of 1,4-Cyclohexadiene: An Experimental and Computational Re-evaluation, P. Marshall, E. C. Garrett, N. J. DeYonker, A. K. Wilson, T. R. Cundari, J. Phys. Chem. A, 2009, 113, 6955-6963. DOI: 10.1021/jp901314y

  13. Ru(II) Catalysts Supported by Hydrido-tris(pyrazolyl)borate for the Hydroarylation of Olefins: Reaction Scope, Mechanistic Studies and Guides for the Development of Improved Catalysts, N. A. Foley, J. P. Lee, Z. Ke, T. B. Gunnoe, T. R. Cundari, Acc. Chem. Res., 2009, 42, 585-597. DOI: 10.1021/ar800183j

  14. Combined Experimental and Computational Study of W(II), Ru(II), Pt(IV), and Cu(I) Amine and Amido Complexes Using 15N NMR Spectroscopy, S. A. Delp, C. Munro-Leighton, N. M. Alsop, T. B. Gunnoe, T. R. Cundari, C. Khosla, J. L. Templeton, J. Organomet. Chem., 2009, 694, 1549-1556. DOI: 10.1016/j.jorganchem.2009.01.006

  15. Unusual Electronic Features and Reactivity of the Dipyridylazaallyl Ligand: Characterization of (smif)2M (M = Fe, Co, Co+, Ni; smif = {(2-py)CH}2N) and [(TMS)2NFe]2(smif)2, B. A. Frazier, P. T. Wolczanski, E. B. Lobkovsky, T. R. Cundari, J. Am. Chem. Soc., 2009, 131, 3428-3429. DOI: 10.1021/ja8089747

  16. A Non-Classical Copper Carbonyl on a Tri-alkene Hydrocarbon Support, M. Fianchini, T. R. Cundari, N. J. DeYonker, H. V. R. Dias, Dalton Trans., 2009, 2085-2087. DOI: 10.1039/B902678A

  17. Six-, Five- and Four-Coordinate Ruthenium(II) Hydride Complexes Supported by N-Heterocyclic Carbene Ligands: Synthesis, Characterization, Fundamental Reactivity and Catalytic Hydrogenation of Olefins, Aldehydes and Ketones, J. P. Lee, Z. Ke, M. A. Ramirez, T. B. Gunnoe, T. R. Cundari, P. D. Boyle, J. L. Petersen, Organometallics, 2009, 28, 1758-1775. DOI: 10.1021/om801111c

  18. Coinage Metal-Ethylene Complexes Supported by Tris(pyrazolyl)borates: A Computational Study, A. B. Kazi, H. V. Raiska Dias, S. M. Tekarli, G. R. Morello, T. R. Cundari, Organometallics, 2009, 28, 1826-1831. DOI: 10.1021/om8010454

  19. Luminescence, Structural, and Bonding Trends upon Varying the Halogen in Isostructural Aurophilic Dimers, O. Elbjeirami, M. A. Gonser, T. R. Cundari, M. A. Omary, B. N. Stewart, A. E. Bruce, M. R. M. Bruce, Dalton Trans., 2009, 1522-1533. DOI: 10.1039/B813875C

  20. Arylpalladium Phosphonate Complexes as Reactive Intermediates in Phosphorus-Carbon Bond Forming Reactions, M. C. Kohler, T. V. Grimes, X. Wang, T. R. Cundari, R. A. Stockland Jr., Organometallics, 2009, 28, 1193-1201. DOI: 10.1021/om800906m

  21. Sandwiched Sodium and Half-sandwiched Copper Carbonyl Complexes Featuring Polyfluorinated Tris(triazolyl)borate [HB(3,5-(CF3)2Tz)3]-, X. Kou, J. Wu, T. R. Cundari, H. V. Rasika Dias, Dalton Trans, 2009, 915-917. DOI: 10.1039/B819463G

  22. Redox-Activation of Alkene Ligands in Platinum Complexes with Noninnocent Ligands, J. L. Boyer, T. R. Cundari, N. J. DeYonker, T. B. Rauchfuss, S. R. Wilson, Inorg. Chem., 2009, 48, 638-645. DOI: 10.1021/ic8017248

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2008

  1. Copper Nitrenes in Catalytic C-H Amination, Y. M. Badiei, A. Dinescu, X. Dai, R. M. Palomino, F. Heinemann, T. R. Cundari, T. H. Warren, Angew. Chem., Int. Ed., 2008, 47, 9961-9964. DOI: 10.1002/anie.200804304

  2. Four-Coordinate Mo(II) as (silox)2Mo(PMe3)2 and its W(IV) Congener (silox)2HW(η2-CH2PMe2)(PMe3) (silox = tBu3SiO), D. S. Kuiper, P. T. Wolczanski, E. B. Lobkovsky, T. R. Cundari, Inorg. Chem., 2008, 47, 10541-10553. DOI: 10.1021/ic8011958

  3. Bonding and Structure of Copper-Nitrenes, T. R. Cundari, A. Kazi, A. Dinescu, Inorg. Chem., 2008, 47, 10067-10072. DOI: 10.1021/ic801337f

  4. Catalytic Tuning of Phosphinoethane Ligands for Improved C-H Activation, T. R. Cundari, S. Vaddadi O. C. Jimenez-Halla, G. R. Morello, J. Am. Chem. Soc., 2008, 130, 13051-13058. DOI: 10.1021/ja803176j

  5. Low Coordinate, Monomeric Molybdenum and Tungsten(III) Complexes: Structure, Reactivity and Calculational Studies of (silox)3ML (M = Mo, W; L = PMe3, CO; silox = tBu3SiO), D. S. Kuiper, P. T. Wolczanski, E. B. Lobkovsky, T. R. Cundari, J. Am. Chem. Soc., 2008, 130, 12931-12943. DOI: 10.1021/ja802706u

  6. Molybdenum and Tungsten Structural Differences 6 are Dependent on ndz2/(n+1)s Mixing: Comparisons of (silox)3MX/R (M = Mo, W; silox = tBu3SiO), D. S. Kuiper, R. E. Douthwaite, A. R. Mayol, P. T. Wolczanski, E. B. Lobkovsky, T. R. Cundari, O. P. Lam, K. Meyer, Inorg. Chem., 2008, 47, 7139-7153. DOI: 10.1021/ic800139c

  7. Aromatic C-H Activation and Catalytic Hydrophenylation of Ethylene by TpRu{P(OCH2)3CEt}(NCMe)Ph, N. A. Foley, Z. Ke, T. B. Gunnoe, T. R. Cundari, J. L. Petersen, Organometallics, 2008, 27, 3007-3017. DOI: 10.1021/om800275b

  8. The Reactivity Patterns of Low-Coordinate Iron Hydride Complexes, Y. Yu, A. R. Sadique, J. M. Smith, T. R. Dugan, T. R. Cundari, W. W. Brennessel, C. J. Flaschenriem, E. Bill, P. L. Holland, J. Am. Chem. Soc., 2008, 130, 6624-6638. DOI: 10.1021/ja710669w

  9. Application of the correlation consistent Composite Approach (ccCA) to third row (Ga – Kr) molecules, Nathan J. DeYonker, Benjamin J. Mintz, Thomas R. Cundari, Angela K. Wilson, J. Chem. Theor. Comp., 2008, 4, 328-334. DOI: 10.1021/ct7002463

  10. Olefin Substitution in (silox)3M(olefin) (silox = tBu3SiO; M = Nb, Ta): The Role of Density of States in 2nd vs. 3rd Row Transition Metal Reactivity, K. F. Hirsekorn, E. B. Hulley, P. T. Wolczanski, T. R. Cundari, J. Am. Chem. Soc., 2008, 130, 1183-1196. DOI: 10.1021/ja074972j

  11. Rational Design of Macrometallocyclic Trinuclear Complexes with Superior π Acidity and Basicity, S. M. Tekarli, T. R. Cundari, M. A. Omary, J. Am. Chem. Soc., 2008, 130, 1669-1675. DOI: 10.1021/ja076527u

  12. Activation of sp3 Carbon-Hydrogen Bonds by a Ru(II) Complex and Subsequent Metal-Mediated C-C and C-N Bond Formation, N. A. Foley, T. B. Gunnoe, T. R. Cundari, P. D. Boyle, J. L. Petersen, Angew. Chem., Int. Ed., 2008, 47, 726-730. DOI: 10.1002/ange.200704614

  13. Synthesis and characterization of the first gold(I)-tris(ethylene) complex: [Au(C2H4)3][SbF6], H. V. R. Dias, M. Fianchini, T. R. Cundari, C. F. Campana, Angew. Chem., Int. Ed., 2008, 47, 556-559. DOI: 10.1002/ange.200703515

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2007

  1. Combined Experimental and Computational Studies on the Nature of Aromatic C-H Activation by Octahedral Ru(II) Complexes: Evidence for σ-Bond Metathesis from Hammett Studies, N. J. DeYonker, N. A. Foley, T. R. Cundari, T. B. Gunnoe, J. L. Petersen, Organometallics, 2007, 26, 6604-6611. DOI: 10.1021/om7009057

  2. Synthesis and Reactivity of [(silox)2Mo=NR]2Hg: Unusual Thermal Stability and Ready Nucleophilic Cleavage Rationalized by Electronic Factors, D. C. Rosenfeld, K. Barakat, C. Buda, P. T. Wolczanski, T. R. Cundari, Inorg. Chem., 2007, 46, 9715-9735. DOI: 10.1021/ic7010953

  3. Quantitative Computational Thermochemistry of Transition Metal Complexes, T. R. Cundari, N. J. DeYonker, K. A. Peterson, G. Steyl, A. K. Wilson, J. Phys. Chem. A, 2007, 111, 11269-11277. DOI: 10.1021/jp0715023

  4. Performance of the correlation-consistent Composite Approach (ccCA) for transition states: A comparison to G3B theory, T. V. Grimes, T. R. Cundari, A. K. Wilson, N. J. DeYonker, J. Chem. Phys., 2007, 127, 154117/1-8. DOI: 10.1063/1.2790011

  5. Computational s-block thermochemistry with the correlation consistent Composite Approach and G3, N. J. DeYonker, D. S. Ho, A. K. Wilson, T. R. Cundari, J. Phys. Chem. A, 2007, 111, 10776-10780. DOI: 10.1021/jp0736241

  6. Combined Experimental and Computational of TpRu{P(pyr)3}(NCMe)Me (pyr = N-pyrrolyl): Inter- and Intramolecular Activation of C-H Bonds and the Impact of Sterics on Catalytic Hydroarylation of Olefins, N. A. Foley, M. Lail, T. B. Gunnoe, T. R. Cundari, P. D. Boyle, J. L. Petersen, Organometallics, 2007, 26, 5507-5516. DOI: 10.1021/om700666y

  7. Activation of Carbon-Hydrogen Bonds via 1,2-Addition across M-X (X = OH or NH2) Bonds of d6 Transition Metals as a Potential Key Step in Hydrocarbon Functionalization: A Computational Study, T. R. Cundari, T. V. Grimes, T. B. Gunnoe, J. Am. Chem. Soc., 2007, 129, 13172-13182. DOI: 10.1021/ja074125g

  8. Computational Study of Methane Functionalization by a Multiply Bonded, Ni-bis(Phosphine) Complex, T. R. Cundari, A. W. Pierpont, S. Vaddadi, J. Organomet. Chem., 2007, 692, 4551-4559. DOI: 10.1016/j.jorganchem.2007.05.042

  9. Comparative Reactivity of TpRu(L)(NCMe)Ph (L = CO or PMe3): Impact of Ancillary Ligand L on Activation of Carbon-Hydrogen Bonds including Catalytic Hydroarylation and Hydrovinylation/Oligomerization of Ethylene, N. A. Foley, M. Lail, J. P. Lee, T. B. Gunnoe, T. R. Cundari, J. L. Petersen, J. Am. Chem. Soc., 2007, 129, 6765-6781. DOI: 10.1021/ja068542p

  10. Reactivity of TpRu(L)(NCMe)R (L = CO, PMe3; R = Me, Ph) Systems with Isonitriles: Experimental and Computational Studies Toward the Intra- and Intermolecular Hydroarylation of Isonitriles, J. P. Lee, J. - O. C. Jimenez-Halla, T. R. Cundari, T. B. Gunnoe, J. Organomet. Chem., 2007, 692, 2175-2186. DOI: 10.1016/j.jorganchem.2007.01.037

  11. Catalytic Loop Motion in Human Glutathione Synthetase. A Molecular Modeling Approach, A. Dinescu, M. E. Anderson, T. R. Cundari, Biochem. Biophys. Res. Comm., 2007, 353, 450-456. DOI: 10.1016/j.bbrc.2006.12.050

  12. Catalytic Conversion of Nitroaromatics to Aryl Isocyanates by Copper Complexes. A Computational Study, A. B. Kazi, T. R. Cundari, E. Baba, N. J. DeYonker, A. Dinescu, L. Spaine, Organometallics, 2007, 26, 910-914. DOI: 10.1021/om060762o

  13. Evidence for Strong Tantalum to Boron Dative Interactions in (silox)3Ta(BH3) and (silox)3Ta(η2-B,Cl-BCl2Ph) (silox = tBu3SiO), J. B. Bonanno, T. P. Henry, P. T. Wolczanski, A. W. Pierpont, T. R. Cundari, Inorg. Chem., 2007, 46, 1222-1232. DOI: 10.1021/ic0616885

  14. A Molecular Modeling Study on the Enantioselectivity of Aryl Alkyl Ketone Reductions by a NADPH-dependent Carbonyl Reductase, T. R. Cundari, A. Dinescu, D. Zhu, L. Hua, J. Mol. Mod., 2007, 13, 685-690. DOI: 10.1007/s00894-007-0168-9

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2006

  1. The Application of Modern Computational Chemistry Methods to Organometallic Systems, T. R. Cundari, Comprehensive Organometallic Chemistry III, Volume 1 (Fundamentals), 2006, 1.23, 639–670.

  2. Calculation of Gas-Phase Enthalpies of Formation with Chemical Accuracy. The Curious Case of 3-Nitroaniline, N. J. DeYonker, T. R. Cundari, A. K. Wilson, C. Sood, D. H. Magers, J. Mol. Struct. THEOCHEM, 2006, 775, 77-80. DOI: 10.1016/j.theochem.2006.08.018

  3. Octahedral [TpRu(PMe3)2OR]n+ Complexes (Tp = hydridotris(pyrazolyl)borate; R = H or Ph; n = 0 or 1): Reactions at Ru(II) and Ru(III) Oxidation States with Substrates that Possess Carbon-Hydrogen Bonds, Y. Feng, T. B. Gunnoe, T. V. Grimes, T. R. Cundari, Organometallics, 2006, 25, 5456-5465. DOI: 10.1021/om0606385

  4. Theoretical Study of Group Transfer from Multiply Bonded Nickel Complexes to Ethylene, T. R. Cundari, S. Vaddadi, J. Mol. Struct. THEOCHEM, 2006, 801, 47-53. DOI: 10.1016/j.theochem.2006.08.054

  5. Chemistry Surrounding Monomeric Copper(I) Methyl, Phenyl, Anilido, Ethoxide and Phenoxide Complexes Supported by N-Heterocyclic Carbene Ligands, L. A. Goj, E. D. Blue, S. A. Delp, T. B. Gunnoe, T. R. Cundari, A. W. Pierpont, J. L. Petersen, P. D. Boyle, Inorg. Chem., 2006, 45, 9032-9045. DOI: 10.1021/ic0611995

  6. Coordination-Number Dependence of Reactivity in an Imidoiron(III) Complex, N. A. Eckert, S. Vaddadi, S. Stoian, C. J. Flaschenriem, T. R. Cundari, E. Munck, P. L. Holland, Angew. Chem, Int. Ed., 2006, 45, 6868-6871. DOI: 10.1002/anie.200601927

  7. The correlation-consistent Composite Approach (ccCA): Application to the G3/99 Test Set, N. J. DeYonker, T. Grimes, S. M. Yockel, A. Dinescu, B. J. Mintz, T. R. Cundari, A. K. Wilson, J. Chem. Phys., 2006, 125, 104111/1-15. DOI: 10.1063/1.2236116

  8. Single-Electron Oxidation of Monomeric Copper (I) Alkyl Complexes: Evidence for Reductive Elimination through Bimolecular Formation of Alkanes, L. A. Goj, E. D. Blue, S. A. Delp, T. B. Gunnoe, T. R. Cundari, J. L. Petersen, Organometallics, 2006, 25, 4097-4104. DOI: 10.1021/om060409i

  9. Accurate Enthalpies of Formation of Alkali and Alkaline Earth Metal Oxides and Hydroxides: An Assessment of the Correlation Consistent Composite Approach (ccCA), D. S. Ho, N. J. DeYonker, A. K. Wilson, T. R. Cundari, J. Phys. Chem A, 2006, 110, 9767-9770. DOI: 10.1021/jp062624i

  10. Disproportionation of Gold(II) Complexes. A Density Functional Theory Study, T. R. Cundari, K. A. Barakat, H. Rabaâ, M. A. Omary, J. Phys. Chem. B, 2006, 110, 14645-14651. DOI: 10.1021/jp062501y

  11. Hydrogen-Deuterium Exchange between TpRu(PMe3)(L)X (L = PMe3 and X = OH, OPh, Me, Ph, or NHPh; L = NCMe and X = Ph) and Deuterated Arene Solvents: Evidence for Metal-Mediated Processes, Y. Feng, M. Lail, N. A. Foley, T. B. Gunnoe, K. A. Barakat, T. R. Cundari, J. L. Petersen, J. Am. Chem. Soc., 2006, 128, 7982-7994. DOI: 10.1021/ja0615775

  12. Intertrimer and Intratrimer Metallophilic and Excimeric Bonding in the Ground and Phosphorescent States of Trinuclear Coinage Metal Pyrazolates: A Computational Study, T. Grimes, M. A. Omary, H. V. Rasika Dias, Thomas R. Cundari, J. Phys. Chem. A, 2006, 110, 5823-5830. DOI: 10.1021/jp0605146

  13. The Correlation-Consistent Composite Approach (ccCA): An Alternative to the Gaussian-n Methods, N. J. DeYonker, T. R. Cundari, A. K. Wilson, J. Chem. Phys., 2006, 124, 114104/1-17. DOI: 10.1063/1.2173988

  14. Reactions of a Ru(II) Phenyl Complex with Substrates that Possess C-N or C-O Multiple Bonds: C-C Bond Formation, N-H Bond Cleavage and Decarbonylation Reactions, J. P. Lee, K. A. Pittard, N. DeYonker, T. R. Cundari, T. B. Gunnoe, J. L. Petersen, Organometallics, 2006, 25, 1500-1510. DOI: 10.1021/om050967h

  15. Carbon-Hydrogen versus Carbon-Heteroatom Activation by a High-Valent Zirconium-Imido Complex, T. R. Cundari, A. W. Pierpont, H. Rabaâ, Intern. J. Quantum Chem., 2006, 106, 1611-1619. DOI: 10.1002/qua.20908

  16. Oxygen Atom Transfer Enthalpies. Assessment of the Effect of Method and Solvent, A. Dinescu, R. Combs, C. Whiteley, T. R. Cundari, J. Phys. Chem. A., 2006, 110, 4053-4056. DOI: 10.1021/jp055060b

  17. The Butterfly Dimer [(tBu3SiO)Cr]2(μ-OSitBu3)2 and Its Oxidative Cleavage to (tBu3SiO)2Cr(=N-N=CPh2)2 and (tBu3SiO)2Cr=N(2,6-Ph2-C6H3), O. L. Sydora, D. S. Kuiper, P. T. Wolczanski, E. B. Lobkovsky, A. Dinescu, T. R. Cundari, Inorg. Chem., 2006, 45, 2008-2021. DOI: 10.1021/ic051481w

  18. Bidentate Coordination of Pyrazolate in Low-Coordinate Iron(II) and Nickel(II) Complexes, J. Vela, S. Vaddadi, S. Kingsley, C. J. Flaschenriem, R. J. Lachicotte, T. R. Cundari, P. L. Holland, Angew. Chem., Int. Ed., 2006, 45, 1607-1611. DOI: 10.1002/anie.200503535

  19. Studies of Low-Coordinate Iron Dinitrogen Complexes, J. M. Smith, A. R. Sadique, T. R. Cundari, K. R. Rodgers, G. Lukat-Rodgers, R. J. Lachicotte, C. J. Flaschenreim, J. Vela, P. L. Holland, J. Am. Chem. Soc., 2006, 128, 756-769. DOI: 10.1021/ja052707x

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2005

  1. A T-shaped Three-Coordinate Nickel(I) Carbonyl Complex and the Geometric Preferences of Three-Coordinate d9 Complexes, N. A. Eckert, A. Dinescu, T. R. Cundari, P. L. Holland, Inorg. Chem., 2005, 44, 7702-7704. DOI: 10.1021/ic0510213

  2. Ruthenium(II)-Mediated Carbon-Carbon Bond Formation between Acetonitrile and Pyrrole: Combined Experimental and Computational Study, K. A. Pittard, T. R. Cundari, T. B. Gunnoe, C. S. Day, J. L. Petersen, Organometallics, 2005, 24, 5015-5024. DOI: 10.1021/om0506668

  3. Synthesis of the Five-Coordinate Ruthenium(II) Complexes [(PCP)Ru(CO)(L)][BAr'4] (PCP = 2,6-(CH2PtBu2)2C6H3, BAr'4 = 2,6-(CF3)2C6H3, L = η1-ClCH2Cl, η1-N2, or μ-Cl-Ru(PCP)(CO)): Reactions with Phenyldiazomethane and Phenylacetylene, J. Zhang, K. A. Barakat, T. R. Cundari, T. B. Gunnoe, P. D. Boyle, J. L. Petersen, C. S. Day, Inorg. Chem., 2005, 44, 8379-8390. DOI: 10.1021/ic051074k

  4. Evidence for the Net Addition of Arene C-H Bonds Across a Ru(II)-Hydroxide Bond, Y. Feng, M. Lail, K. A. Barakat, T. R. Cundari, T. B. Gunnoe, J. L. Petersen, J. Am. Chem. Soc., 2005, 127, 14174-14175. DOI: 10.1021/ja054101e

  5. Effect of the Coinage Metal on the Electronic Energy and Electrostatic Potential of Luminescent Trinuclear Pyrazolate Ring Complexes, T. R. Cundari, H. V. Rasika Dias, H. V. Diyabalanage, O. Elbjeirami, M. A. Gonser, T. Grimes, M. A. Omary, M. Rawashdeh-Omary, Inorg. Chem., 2005, 44, 8200-8210. (Cover article) DOI: 10.1021/ic0508730

  6. Electronic Features of [(silox)2Mo=NtBu]2(μ-Hg): 3-Center-4-Electron Bonding Controls Reactivity, While its Frontier Orbitals are Key to Estimating a Dimolybdenum π-Bond Strength, D. C. Rosenfeld, K. Barakat, C. Buda, P. T. Wolczanski, T. R. Cundari, J. Am. Chem. Soc., 2005, 127, 8262-8263. DOI: 10.1021/ja051070e

  7. Monomeric Thallium(I) Complexes of Fluorinated Triazapentadienyl Ligands, H. V. R. Dias, S. Singh, T. R. Cundari, Angew. Chem., 2005, 44, 4907-4910. DOI: 10.1002/anie.200500401

  8. Ground State Prediction of Linkage Isomerism for Transition Metal Complexes using Quantum Mechanics, C. Buda, A. Dinescu, A. B. Kazi, T. R. Cundari, J. Chem. Info. Model., 2005, 45, 965-970. DOI: 10.1021/ci050050t

  9. N-Heterocyclic Carbenes of the Late Transition Metals: A Computational and Structural Database Study, E. Baba, T. R. Cundari, I. Firkin, Inorg. Chim. Acta, 2005, 358, 2867-2875. DOI: 10.1016/j.ica.2004.06.053

  10. De Novo Prediction of the Ground State Structure of Transition Metal Complexes using Semiempirical and Ab Initio Quantum Mechanics. Coordination Isomerism, C. Buda, T. R. Cundari, A. A. Flores, J. Coord. Chem., 2005, 58, 575-585. DOI: 10.1080/00958970500038258

  11. Thermodynamics, Kinetics and Mechanism of (silox)3M(olefin) to (silox)3M(alkylidene) Rearrangements (silox = tBu3SiO; M = Nb, Ta), K. F. Hirsekorn, A. S. Veige, M. P. Marshak, Y. Koldobskaya, P. T. Wolczanski, T. R. Cundari, E. B. Lobkovsky, J. Am. Chem. Soc., 2005, 127, 4809-4830. DOI: 10.1021/ja046180k

  12. Low Coordinate Chromium Siloxides: the "Box" [(μ-Cl)Cr(μ-OSitBu3)]4, Distorted Trigonal [(tBu3SiO)3Cr][Na(benzene)] and [(tBu3SiO)3Cr][Na(dibenzo-18-c-6)], and Trigonal (tBu3SiO)3Cr, O. L. Sydora, P. T. Wolczanski, E. B. Lobkovsky, C. Buda, T. R. Cundari, Inorg. Chem., 2005, 44, 2609-2618. DOI: 10.1021/ic0488334

  13. Density Functional Theory Study of Palladium Catalyzed Aryl-Nitrogen and Aryl-Oxygen Bond Formation, T. R. Cundari, J. Deng, J. Phys. Org. Chem., 2005, 18, 417-425. DOI: 10.1002/poc.889

  14. Conversions of Ru(III) Alkyl Complexes to Ru(II) Complexes Through Ru-Calkyl Bond Homolysis, M. Lail, T. B. Gunnoe, K. A. Barakat, T. R. Cundari, Organometallics, 2005, 24, 1301-1305. DOI: 10.1021/om049145v

  15. Chemical and Photophysical Properties of AuI, AuII, AuIII, and AuI-Dimer Complexes, K. A. Barakat, T. R. Cundari, Chem. Phys., 2005, 311, 3-11. DOI: 10.1016/j.chemphys.2004.10.017

  16. Calculation of the Enthalpies of Formation for Transition Metal Complexes, T. R. Cundari, H. A. Ruiz Leza, T. Grimes, G. A. Steyl, A.Waters, A. K. Wilson, Chem. Phys. Lett, 2005, 401, 58-61. DOI: 10.1016/j.cplett.2004.11.021

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2004

  1. De Novo Prediction of Ground State Multiplicity and Structural Isomerism for Transition Metal Complexes, C. Buda, T. R. Cundari, J. Mol. Struct., THEOCHEM, 2004, 686, 137-145. DOI: 10.1016/j.theochem.2004.08.021

  2. Reaction of TpRu(CO)(NCMe)(Me) (Tp = hydridotris(pyrazolyl)borate) with Heteroaromatic Substrates: Stoichiometric and Catalytic C-H Activation, K. A. Pittard, J. P. Lee, T. R. Cundari, T. B. Gunnoe, J. L. Petersen, Organometallics, 2004, 23, 5514-5523. DOI: 10.1021/om049508r

  3. Reversible Beta-Hydrogen Elimination: Rearrangement and Thermodynamics of Three-Coordinate Iron(II) Alkyl Complexes, J. Vela, T. R. Cundari, S. Vaddadi, J. M. Smith, E. A. Gregory, R. J. Lachicotte, P. L. Holland, Organometallics, 2004, 23, 5226-5239. DOI: 10.1021/om049415+

  4. Experimental and Computational Studies of Ru(II) Catalyzed Addition of Arene C-H Bonds to Olefins, M. Lail, C. M. Bell, T. R. Cundari, D. Conner, T. B. Gunnoe, J. L. Petersen, Organometallics, 2004, 23, 5007-5020. DOI: 10.1021/om049404g

  5. Carbon-hydrogen and Carbon-heteroatom Bond Activation using Iridium (I) Complexes, T. R. Cundari, S. Vaddadi, Inorg. Chim. Acta, 2004, 357, 2863-2869. DOI: 10.1016/j.ica.2004.05.034

  6. Function of Conserved Residues of Human Glutathione Synthetase: Implications for the PreATP Grasp Superfamily, A. Dinescu, V. Bhansali, J. Luo, T. R. Cundari, M. E. Anderson, J. Biol. Chem., 2004, 279, 22412-22421. DOI: 10.1074/jbc.M401334200

  7. Synthesis and Reactivity of a Coordinatively Unsaturated Ru(II) Parent Amido Complex: Studies of X-H Activation (X = H or C), D. Conner, K. N. Jayaprakash, T. R. Cundari, T. B. Gunnoe, Organometallics, 2004, 23, 2724-2733. DOI: 10.1021/om049836r

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2003

  1. Jahn-Teller Distortion in the Phosphorescent Excited State of Three-coordinate Au(I) Phosphine Complexes, K. A. Barakat, T. R. Cundari, M. A. Omary, J. Am. Chem. Soc., 2003, 125, 1428-14229. DOI: 10.1021/ja036508u

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University of North Texas, Denton

Department of Chemistry

Center for Advanced Scientific Computing and Modeling

1155 Union Circle, #305070

Denton, TX 76203-5017