Donald B. DuPré
Professor
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Division: Physical Chemistry
Specialty: Quantum Chemistry Phone: 502-852-5976 Email: d.dupre@louisville.edu |
Education and Research Experience
1966 M.A. Princeton University
1969 Ph.D. Princeton University
Research Interests
Use of Natural Bond Orbital (NBO) theory and the Quantum Theory of Atoms in Molecules (QTAIM) to understand the quantum basis of unusual chemical bonds: including strong hydrogen bonds, higher order binding between transition metals, the nature of action of the thiamin cofactor in enzymatic catalysis, the origin of NMR chemical shift changes in sphingolipids, ATP and cholate micelles, and the mechanism of electronic stabilization and chemical reactivity of recently synthesized, stable carbenes.
Publications (recent or significant)
QTAIM Analysis of Ligand Properties and Mechanisms of Tuning of 6-Membered Ring N-Heterocyclic Carbenes in Transition Metal Complexes through Ring-Substituent Variation
L. E. Johnson and D. B. DuPré
J. Phys. Chem. Part A, 2009, 113, Issue 30, xxxx-xxxx
Web published June 23, 2009
Multiple Bonding in the Chromium Dimer Supported by Two Diazadiene Ligands
D. B. DuPré
J. Phys. Chem. Part A, 2009, 113, 1559-1563
Topological and Orbital-Based Mechanisms of the Electronic Stabilization of Bis(diisopropylamino)Cyclopropenylidene
L. E. Johnson and D. B. DuPré
J. Phys. Chem. Part A, 2008, 112, 7448-7454
L. E. Johnson and D. B. DuPré
J. Phys. Chem. Part A, 2007, 111, 11066-11073
Effect of Temperature and pH on 31P Nuclear Magnetic Resonances of Phospholipids in Cholate Micelles
A. J. Puppato, D. B. DuPré, N. Stolowich and M. C. Yappert
Chemistry and Physics of Lipids, 2007, 150, 176-185
Thiamin Deprotonation Mechanism. Carbanion Development Stabilized by the LUMOs of Thiazolium and Pyrimidylimine Working in Tandem and Release Governed by a H-Bond Switch
D. B. DuPré and J. L. Wong
J. Phys. Chem., Part A, 2007, 111, 2172-2181
Bonding Patterns in a Strong 3c2e C-H...C Hydrogen Bond
D. B. DuPré,
J. Phys. Chem., Part A, 2005, 109, 622-628
Topological Analysis of the Electron Density in Model Azolium Systems for Thiamin Structure-Function: Sulfur Is the Electron Sink and Positively Polarized Carbanions Act as Nucleophiles
D. B. DuPré and J. L. Wong
J.Phys. Chem., Part A, 2005, 109, 7076-7612
Light scattering of human lens vesicles in vitro
D. Tang, D. Borchman, A. K. Schwarz, M. C. Yappert, G. F. J. M. Vrensen, J. van Marle, D. B. DuPré
Experimental Eye Research, 2003, 76, 513-528
The Compressed Hydrogen Bond in a Molecular Proton Cage
D. B. DuPré,
J. Phys. Chem., Part A, 2003, 107, 10142-10148
