Department of Chemistry at the University of Virginia

Carl Trindle

Professor of Chemistry
B.A. Grinnell College, 1963
Ph.D. Tufts University, 1967
NSF Postdoctoral Fellow, Yale University, 1967-68
Sloan Fellow, 1971
NAS-NRC Exchange Scientist, 1979
Fulbright Fellow 1993
Email: cot@virginia.edu
Phone: (434) 924-3168

Research in Computational Modeling and Theoretical Chemistry

In the past twenty years molecular mechanics and quantum mechanical methods have become essential helpers to experimental chemists of all kinds. Modern software teamed with powerful computers now make possible practical representation of many aspects of chemical structure and reactivity. I help newcomers to modeling to develop good judgment in their use of these techniques, and apply some of the most powerful techniques to chemical problems.

I use computer modeling to study reaction pathways in organic systems, structures and energetics of systems likely to possess low-lying states of high spin, and the bonding and reactivity of metal-organic complexes. Much of my work is done in collaboration with graduate students conducting experimental investigations with other UVA faculty.

Some projects I am pursuing now:

Modeling of aryl carbenes, so to characterize Tomioka's long-lived methylene species (Presented at the International Symposium on Reactive Intermediates and Unusual Molecules [ISRIUM], Nara Japan, Sept 2001.)
Stereochemical consequences of weak interactions loosely termed “hydrogen bonding” (presented in preliminary form at Rutgers University, February, 2004)
Characterization of Dearomatization induced by complexation with Osmium, Rhenium, and Tungsten species (presented at the Faraday Discussion York University, April 2003)
Characterization of Closed shell and open shell dianions stable with respect to autoionization and dissociation (Presented at ISRIUM, Edinburgh UK August 2005)

Representative Publications

Open Shell Dianions Likely To Be Stable in the Gas Phase with Respect to Autoionization. C. Trindle, and A. Yumak Journal of Chemical Theory and Computation 2005, 1(5), 1038.

Tetrahedral Sulfur-Based Dianions Stable in the Gas Phase: Application of the Cederbaum-Dreuw Design Principles. C. Trindle and A. Yumak, Journal of Chemical Theory and Computation 2005, 1(3), 433.

Post Hartree-Fock Studies on ortho-substituted bisarylcarbenes; C. Trindle; J. Phys. Chem. 2005, 109, 899.

Charge donation to and dearomatization of benzene attending complexation: DFT estimates of binding energies of TpMXO(L) with benzene, for Tp = hydridotris(pyrazolyl)borate, MXO = MoNO, ReCO, and WNO, and L = ammonia, N-methylimidazole, pyridine, phosphine, methyl isocyanide, and carbon monoxide. C. Trindle and W. D. Harman, Journal of Computational Chemistry 2005, 26(2), 194-200.

Transition Metal Stabilized Arenium Cations: Protonation of Arenes Dihapto-Coordinated to pi-Basic Metal Fragments; C. Trindle; with J. M. Keane, M. Chordia, C. J. Mocella, M. Sabat, and W. D. Harman J. Amer. Chem. Soc., 2004; 126; 6808.

Diastereo- and Enantioselective Dearomatization of Rhenium-Bound Naphthalenes, C. Trindle; with Fei Ding, M. T. Valahovic, J. M. Keane, M. R. Anstey, M. Sabat, and D Harman. J. Org. Chem. 2004; 69(7); 2257-2267.

DFT Studies of Bis aryl Carbenes and the Carbene – Diradical Continuum, C. Trindle. J. Org. Chem. 2003, 68, 9669.

G2MP2 Characterization of the Conformational Preferences in 2-Substituted Ethanols (XCH₂CH₂OH) and Related Systems. C. Trindle, P. Crum and K. Douglas. J Phys Chem. 2003. 107: 6236.

Structural Complexity in Melatonin Conformations. C. Trindle, D. Shillady, S. Rutan, C. Castevens, P. Klonowski. Biophysical Chem. 2003. 105: 471.

Factors Determining the Preference Between Singlet and Triplet States of Twenty-Valence-Electron X=C=C=Y Systems. C. Trindle. Int J Quantum Chemistry. 2003. 93: 286.

Structure and energetics of PentammineOsmium[II]-complexes with aromatic Ligands. C. Trindle, W. D. Harman, G. Sacks. Int J Quantum Chemistry. 2003. 92: 457.