You are here: Home Directory Faculty Donald B. DuPré

Donald B. DuPré


Donald B. DuPré
Division: Physical Chemistry
Specialty: Quantum Chemistry
Phone: 502-852-5976

Education and Research Experience

1964 B.A.   Rice University
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

Mechanism of the Electron Stabilization of the 3MR and Divalent Carbon of Bis(Diisopropylamino)Cyclopropenylidene
L. E. Johnson and D. B. DuPré
J. Phys. Chem. Part A, 2007111, 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
Document Actions
Personal tools