Research in Computational Modeling and Theoretical Chemistry

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:

• 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.)
• Characterization of Dearomatization induced by complexation with Osmium, Rhenium, and Tungsten species (presented at the Faraday Discussion York University, April 2003)
• Stereochemical consequences of weak interactions loosely termed “hydrogen bonding” (presented in preliminary form at Rutgers University, February, 2004)
• Characterization of Closed shell and open shell dianions stable with respect to autoionization and dissociation (Presented at ISRIUM, Edinburgh UK August 2005)
• TDDFT characterization of circular dichroism spectra of high symmetry organic species (presented at the ACS National Meeting in New Orleans, April 2008
• Structural characterization of organic cations which bind protons and the resulting dications (to be presented at the Int Conf of Quantum Chemistry, Helsinki June 2009
• TDDFT characterization of fluorescence spectra of Iridium and Ruthenium systems

Computed anharmonic frequencies for Formic Acid Dimers can guide experimental detection of short-lived isomers [figure by Ilhan Yavuz].

Recent Publications

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

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