Professor and Chairperson
CAS Educational Excellence Award, 1998
Caleb Mills Distinguished Teaching Award, 2004
Phone: (812) 237-2235
Dr. Glendening's research interests involve the application of computational chemistry methods in physical organic chemistry. Two specific areas of research are ion-molecule interactions and delocalization phenomena in organic molecules.
Advanced computing techniques are used to calculate geometries, binding energies, and vibrational spectra of complexes formed by the association of metal cations with small organic ligands. These calculations provide insight into the various factors (electrostatic, polarization, charge transfer) that influence the structure and binding selectivities of these ligands. Results facilitate the analysis of molecular beam data obtained by experimental collaborators, and comparison of the calculated data with experimentally determined properties allows us to judge the accuracy of the computational methods employed.
Other work focuses on the development and application of methods of analysis to re-express the quantitative details of the computational chemist's calculations in terms of the qualitative bonding models that are more familiar to the organic chemist. A novel approach to resonance theory has been developed that evaluates the type and weight of resonance structures that contribute to calculated electronic wave functions. Applications of this method clearly demonstrate the fundamental role of resonance (delocalization) on the structure and dynamics of small organic molecules.
1. A. M. Halpern and E. D. Glendening, "An Intrinsic Reaction Coordinate Calculation of the Torsional Potential in Ethane: Comparison of the Computationally and Experimentally Derived Torsional Transitions and the Rotational Barrier," J. Chem. Phys. 2003, 119, 11186.
2. A. M. Halpern and E. D. Glendening, "An Intrinsic Reaction Coordinate Calculation of the Torsion-Internal Rotation Potential of Hydrogen Peroxide and Its Isotopomers," J. Chem. Phys. 2004, 121, 273.
3. E. D. Glendening, "H-Atom and H2 Elimination from Y + C2H2," J. Phys. Chem. A 2004, 108, 10165.
4. E. D. Glendening and A. M. Halpern, "An Ab Initio Study of Cyclobutane: Molecular Structure, Ring-Puckering Potential, and the Origin of the Inversion Barrier," J. Phys. Chem. A 2005, 109, 635.
5. E. D. Glendening and A. L. Shrout, "Influence of Resonance on the Acidity of Sulfides, Sulfoxides, Sulfones, and Their Group 16 Congeners," J. Phys. Chem. A, 2005, 109, 4966.
6. E. D. Glendening, "Natural Energy Decomposition Analysis: Extension to Density Functional Methods and Analysis of Cooperative Effects in Water Clusters," J. Phys. Chem. A 2005, 109, 11936.
7. A. M. Halpern and E. D. Glendening, "Ab Initio Study of the Torsional Potential Energy Surfaces of N2O3 and N2O4: Origin of the Torsional Barriers," J. Chem. Phys. 2007, 126, 154305.
8. A. M. Halpern, B. R. Ramachandran, and E. D. Glendening, "The Inversion Potential of Ammonia: An Intrinsic Reaction Coordinate Calculation for Student Investigation," J. Chem. Ed. 2007, 84, 1067.
9. T. A. Blake, E. D. Glendening, R. L. Sams, S. W. Sharpe, and S. S. Xantheas, "High Resolution Infrared Spectroscopy in the 1200 to 1300 cm-1 Region and Accurate Theoretical Estimates for the Structure and Ring Puckering Barrier of Perfluorocyclobutane," J. Phys. Chem. A 2007, 111, 11328.
10. E. D. Glendening and A. M. Halpern, "Ab initio Calculations of Nitrogen Oxide Reactions: Formation of N2O2, N2O3, N2O4, N2O5, and N4O2 from NO, NO2, NO3, and N2O," J. Chem. Phys. 2007, 127, 164307.