Prof. Tom Cundari

Prof. Cundari's research involves computational chemistry, inorganic chemistry, organometallic chemistry, artificial intelligence, and computer-aided catalyst design.

More specifically this deals with the development and application of high-accuracy methods for modeling of transition metals. Application of theory to the rational design of metal-based catalysts, sensors, optics and materials. This includes chemistry of the copper- and zinc-triads, as well as multiple bonding involving the transition metals and heavier main group elements.

After receiving his B.S. in 1986 from Pace University (New York City) and Ph.D. in 1990 from the University of Florida, he was a postdoctoral fellow at North Dakota State University from 1990-91. Following 11 years on the faculty at the University of Memphis, Prof. Cundari joined the UNT faculty in 2002, where he is currently based, and became Regents Professor in 2008.

He is Co-Director of CASCaM, UNT's regional center of excellence in computational chemistry and serves on the editorial board of the Journal of Molecular Structure (THEOCHEM) and is co-editor of Reviews in Computational Chemistry.

Research Projects

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Recent Publications (366 articles as of 12/08/2018)

2017-2018

Mechanistic Studies of Single-Step Styrene Production Using a Rhodium(I) Catalyst, B. A. Vaughan, S. K. Khani, J. B. Gary, J. D. Kammert, M. S. Webster-Gardiner, B. A. McKeown, R. J. Davis, T. R. Cundari, T. B. Gunnoe J. Am. Chem. Soc., 2017, 139, 1486-1498. DOI: 10.1021/jacs.6b10658
5d Metal(IV) Imide Complexes. The Impact (or Lack Thereof) of d-Orbital Occupation on Methane Activation and Functionalization, C. A. Moulder, T. R., Inorg. Chem., 2017, 56,1823-1829. DOI: 10.1021/acs.inorgchem.6b02157
DFT Investigation of C-F Bond Activation by a Low Coordinate Cobalt(I) Complex, Jiang, Q.; Cundari, T. R., Comp. Theo. Chem, 2017, 1105, 97-103. DOI: 10.1016/j.comptc.2017.02.025
An Uncanny Dehydrogenation Mechanism: Polar bond control over stepwise or concerted transition states, S. M. Bellows, J. B. Gary, S. Chakraborty, W. D. Jones, T. R. Cundari , Inorg. Chem. , 2017, 56, 5529-5524. DOI: 10.1021/acs.inorgchem.6b01800
Redox non-innocence permits catalytic nitrene carbonylation by (dadi)Ti=NAd (Ad = adamantyl) , S. P. Heins, P. T. Wolczanski, T. R. Cundari, S. N. MacMillan, Chem. Sci., 2017, 8, 3410-3418. DOI: 10.1021/cs501222m
Elusive Terminal Copper Arylnitrene Intermediates, A. Bakhoda, Q. Jiang, J. A. Bertke, T. R. Cundari, T. H. Warren, Angew. Chem. Int. Ed, 2017, 56, 6426-6430 . DOI: 10.1002/anie.201611275
Towards a More Rational Design of the Direct Synthesis of Aniline: A DFT Study, Z. H. A. Alsunaidi, T. R. Cundari, A. K. Wilson, ACS Omega, 2017, 1073, 2, 214-3227. DOI: 10.1021/acsomega.7b00356
Three Coordinate Copper(II) Aryls: Key Intermediates in C-O Bond Formation, S. Kundu, C. Greene, K. Williams, T. Salvador, J. Bertke, T. R. Cundari, T. H. Warren, J. Am. Chem. Soc, 2017, 139, 9112-9115. DOI: 10.1021/acsomega.7b00356
Effect of Ancillary Ligands on Oxidative Addition of CH4 to Re(III) Complexes: A = B, Al, CH, SiH, N, P Using MP2, CCSD(T) and MCSCF Methods, R. Parveen, T. R. Cundari, J. Phys. Chem. A , 2017, 121, 5341-5351. DOI: 10.1021/acs.jpca.7b04732
Heterolytic H-H and H-B Bond Cleavage Reactions of {(IPr)Ni(μ-S)}2, F. F. Olechnowicz, G. L. Hillhouse, T. R. Cundari, R. F. Jordan, Inorg. Chem., 2017, 56, 9922-9930. DOI: 10.1021/acs.inorgchem.7b01420
Comparison of PdII vs RhI-catalyzed Catalytic Cycle for Single Step Styrene Production, Y. S. Ceylan, T. R. Cundari, Comp. Theo. Chem., 2017, 1115, 313-322. DOI: 10.1016/j.comptc.2017.07.002
Rare Examples of Fe(IV) Alkyl-imide Migratory Insertions: Impact of Fe-C Covalency in (Me2IPr)Fe(=NAd)R2 (R = neoPe, 1-nor), B. P. Jacobs, P. T. Wolczanski, Q. Jiang, T. R. Cundari, S. N. MacMillan, J. Am. Chem. Soc., 2017, 139,12145-12148 . DOI: 10.1021/jacs.7b06960
Methane Manifesto: A Theorist’s Perspective on Catalytic Light Alkane Functionalization,T. R. Cundari, Comm. Inorg. Chem., 2017, 37, 219-237 . DOI: 10.1021/jacs.7b06960
Studies of the Decomposition of the Ethylene Hydrophenylation Catalyst TpRu(CO)(NCMe)Ph, E. E. Joslin, B. A. McKeown, T. R. Cundari, T. B. Gunnoe, J. Organomet. Chem., 2017, 847, 289 - 293 . DOI: 10.1016/j.jorganchem.2017.03.051
Methane C-H Activation via 3d Metal-Methoxide Complexes with Potentially Redox Non-innocent Pincer Ligands: A DFT Study,A. Najafian; T. R. Cundari , Inor. Chem., 2017, 56, 12282-12290 . DOI: 10.1021/acs.inorgchem.7b01736
Control of C-H Activation by Mo-Oxo Complexes: pKa or BDFE?, A. Nazemi; T. R. Cundari, Inor. Chem., 2017, 56,12319-12327 . DOI: 10.1021/acs.inorgchem.7b01738
Heterobimetallic Silver-Iron Complexes involving Fe(CO)5 ligands,G. Wang, Y. S. Ceylan, T. R. Cundari, H. V. R. Dias, J. Am. Chem. Soc., 2017, 139, 14292-14301 . DOI: 10.1021/jacs.7b08595
Computational Study of Methane C−H Activation by Earth-Abundant Metal-Amide/Aminyl Complexes, B. M. Prince, T. R. Cundari, Organometallics, 2017, 36, 4987-3994 . DOI: 10.1021/acs.organomet.7b00600
A DFT Survey of the Effects of d-Electron Count and Metal Identity on the Activation and Functionalization of C-H bonds for Mid to Late Transition Metals, C. A. Moulder, T. R. Cundari , Israel J. Chem., 2017, 57, 1023-1031 . DOI: 10.1002/ijch.201700066
Oxidative Hydrophenylation of Ethylene Using a Cationic Ru(II) Catalyst: Styrene Production with Ethylene as the Oxidant, X. Jia, J. B. Gary, B. A. McKeown, S. Gu,, T. R. Cundari, T. B. Gunnoe, Israel J. Chem, 2017, 57, 1037-1046 . DOI: 10.1002/ijch.201700099
Computational Analysis of Potential Transition Metal-Terminal Boride Complexes, Y. S. Ceylan, T. R. Cundari, J. Phys. Chem. A, 2017, 121, 9358-9368 . DOI: 10.1021/acs.jpca.7b09103
Reductive Elimination of Alkylamines from Phosphine-ligated Alkylpalladium(II) Amido Complexes to Form sp3 Carbon–Nitrogen Bonds, D. M. Peacock, Q. Jiang, P. S. Hanley, T. R. Cundari, J. F. Hartwig, J. Am. Chem. Soc., 2018, 140, 5893-4904. DOI: 10.1021/jacs.8b00928
DFT Study of Substituent Effects in the Hydroxylation of Methane and Toluene Mediated by an Ethylbenzene Dehydrogenase Active Site Model J. O. C. Jimenez-Halla, A. Nazemi, T. R. Cundari, Organomet. Chem. (special issue “Modern Computational Organometallic Chemistry”), 2018, 864, 44 - 49. DOI: 10.1016/j.jorganchem.2018.01.007
“Dispersion Forces Play a Role in (Me2IPr)Fe(=NAd)R2 (Ad = adamantyl; R = neoPe, 1-nor) Insertions and BDEs, T. R. Cundari, B. P. Jacobs, S. N. MacMillan, P. T. Wolczanski J. Chem. Soc., Dalton, 2018, 47, 6025 – 6030. DOI: 10.1039/C7DT04145D
Computational Study of Methane C–H Activation by Diiminopyridine Nitride Complexes Sun, Z.; Cundari, T. R. Inorganic Chemistry, 2018, 57, 6807-6815. DOI: 10.1021/acs.inorgchem.7b03212
Computational Study of Acetylene Hydration by Bio-inspired Group Six Catalyst Models A. Najafian, T. R. Cundari Polyhedron , 2018, 154,,114 – 122. DOI: 10.1016/j.poly.2018.07.044
Comparative Nitrene-Transfer Chemistry to Olefinic Substrates Mediated by a Library of Anionic Mn(II) Triphenylamido-Amine Reagents and M(II) Congeners (M = Fe, Co, Ni) Favoring Aromatic over Aliphatic Alkenes Bagchi, V.; Kalra, A.; Das, P.; Paraskevopoulou, P.; Gorla, S.; Ai, L.; Wang, Q.; Mohapatra, S.; Choudhury, A.; Sun, Z.; Cundari, T. R.; Stavropoulos, P. ACS Catal., ,2018, 8, 9183-9206. DOI: 10.1021/acs.jpca.7b09103
Computational Study of the Impact of Ancillary Ligands upon a Tungsten (IV) Imide Complex for Catalytic Methane Functionalization E. Montoya, T. R. Cundari Comp. Theor. Chem., 2018, 1142, 9 - 14. DOI:10.1016/j.comptc.2018.08.023
C-H Activation of Methane by Nickel-Methoxide Complexes: A DFT study A. Najafian, T. R. Cundari Organometallics, 2018, 37,3111 – 3121. DOI:10.1021/acs.organomet.8b00472
Reductive Elimination from Neopentylpalladium(II) Complexes to Form Primary sp3 Carbon–Nitrogen Bonds Peacock, D. M.; Jiang, Q.; Cundari, T. R.; Hartwig, J. F. Organometallics, 2018, 37,3243 – 3247. DOI:10.1021/acs.organomet.8b00617
Complexes of [(dadi)Ti(L/X)]m that Reveal Redox Non-innocence, and a Stepwise Carbene Insertion into a Carbon-carbon Bond Heins, S. P.; Morris, W. D.; Cundari, T. R.; MacMillan, S. N.; Lobkovsky, E. B.; Livezey, N.; Wolczanski, P. T. Organometallics, 2018, 37,3488 – 3501. DOI:10.1021/acs.organomet.8b00188
Synthesis, Photophysical Properties, and Computational Analysis of Di- and Tetranuclear Alkyne Complexes of Copper(I) Supported by a Highly Fluorinated Pyrazolate Prasar, D.; Almotawa, R. M.; Jayaratna, N. B.;Ceylan, Y. S.; Cundari, T. R.; Omary, M. A.; Dias, H. V. R. Organometallics, 2018, 1115, 4105-4118. DOI: 10.1021/acs.organomet.8b00657
Copper Catalyzed sp3 C-H Amidation: Sterically Driven 1° and 2° C-H Site-Selectivity A. Bakhoda, Q. Jiang, Y. M. Badiei, J. A. Bertke, T. R. Cundari, T. H. Warren Angew. Chem., 2018, submitted (9/13/18).
H2 Addition to (Me4PCP)Ir(CO): Studies of the Isomerization Mechanism T. T. Lekich, J. B. Gary, S. M. Bellows, T. R. Cundari, L. M. Guard, D. M. Heinekey J. Chem. Soc., 2018,47, 16119 - 16125. DOI: 10.1039/C8DT02861C
Experimental and computational investigation into the oxidation of an iridium hydride by molecular oxygenA. M. Wright, D. R. Pahls, T. Warner, J. Z. Williams, J. B. Gary, S. M. M. Knapp, K. E. Allen, C. R. Landis, T. R. Cundari, K. I. Goldberg J. Am. Chem. Soc., 2018, submitted (9/5/18).
Carbon(sp3)-Nitrogen Bond Forming Reductive Elimination from Phosphine-ligated Alkylpalladium(II) Amide Complexes: A DFT Study Q. Jiang, D. M. Peacock, J. F. Hartwig, T. R. Cundari Tetrahedron (Special Issue for Computational Chemistry in Organic Synthesis) – accepted (11/21/18). (invited)
Genetic mutations in the S-loop of human glutathione synthetase: Links between substrate binding, active site structure and allostery B. L. Ingle, B. Shrestha, M. C. De Jesus, H. M. Conrad-Webb, M. E. Anderson, T. R. Cundari Comp. Struct. Biotech. J., 2018, accepted (11/23/18).
Direct Anti-Markovnikov Addition of Water to Olefin to Synthesize Primary Alcohols: A Theoretical Study Y. S. Ceylan, T. R. Cundari J. Phys. Chem. A, 2018, submitted (11/27/18).
Intramolecular C–H functionalization followed by a [2σ+2π]-addition via an Intermediate Nickel Nitridyl Complex J. Ghannam, Z. Sun, T. R. Cundari, M. Zeller, A. Lugosan, C. M. Stanek, W-T. Lee Am. Chem. Soc. (comm.), submitted (10/26/18).

For older publications (2003-2016) click here