Professor Emeritus of Chemistry
Room 237, Chemistry Building (434) 924-3168
B.A. Grinnell College, 1963
Ph.D. Tufts University, 1967
NSF Postdoctoral Fellow, Yale University, 1967-68
Sloan Fellow, 1971
In the past twenty-five years molecular mechanics and quantum mechanical methods have become essential helpers to experimental chemists of all kinds. Modern software systems 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:
Computed anharmonic frequencies for Formic Acid Dimers can guide experimental detection of short-lived isomers [figure by Ilhan Yavuz].
Environmental Sensitivity of Ru (II) Complexes: The Role of the Accessory Ligands, Eileen N. Dixon †, Michael Z. Snow †, Jennifer L. Bon †, Alison M. Whitehurst †, Benjamin A. DeGraff *†, Carl Trindle ‡, and James N. Demas ‡, Inorg. Chem., 2012, 51 (6), pp 3355–3365
Communication: Frequency shifts of an intramolecular hydrogen bond as a measure of intermolecular hydrogen bond strengths, Q Gu, C Trindle, JL Knee, J. Chem. Phys. 2012 137, 091101
Structure and energetics of cyclopropane carboxaldehyde. Trindle, C., Bleda, E. A. and Altun, Z. (2012), . Int. J. Quantum Chem.. doi: 10.1002/qua.24201
Computational thermochemistry of glycolaldehyde. Bleda, E. A., Yavuz, I., Altun, Z. and Trindle, C. (2012), . Int. J. Quantum Chem.. doi: 10.1002/qua.24200
Photophysical and Analyte Sensing Properties of Cyclometalated Ir (III) Complexes, Leavens BB, Trindle CO, Sabat M, Altun Z, Demas JN, DeGraff BA., J Fluoresc. 2012 , 22:163-74