Dr. Jeff Woodford | Research Profile

The Jahn-Teller Effect, discovered in 1937, is a quantum-mechanical phenomenon in which highly symmetric molecules have their symmetry broken by interaction between the electronic states of a molecule and its vibrational modes. While this effect has been widely used to understand the structure of inorganic materials, comparatively less work has been devoted to understanding this effect in common organic materials. In this project, a related form of the Jahn-Teller Effect, known as the Pseudo-Jahn-Teller effect, is studied computationally to understand symmetry breaking phenomena such as ring puckering, pseudorotation and intramolecular hydrogen bonding, in small organic molecules.

Peroxide explosives such as diacetone diperoxide (DADP) and triacetone triperoxide (TATP) have been implicated in numerous terrorist incidents around the world, chiefly because these compounds are relatively easy to synthesize by amateurs using commonly available consumer products. In this research program, the synthesis of these explosives are modeled computationally, with an aim towards understanding the specific steps towards their synthesis so that it may be better controlled and regulated.

Woodford, J., Bednar, V., Elliott, W., Byrd, E. (2012). Dimer self-association via hydrogen bonding: measurement and comparison of binding constants. Chemical Physics Letters, 547, 24-29.

Jeffery Woodford, “Density Functional Theory and Atoms-in-Molecules Investigation of Intramolecular Hydrogen Bonding in Derivatives of Malonaldehyde and Implications for Resonance-Assisted Hydrogen Bonding” J. Phys. Chem. A, 2007, 111 (34), 8519–8530.

CH Wang, JN Woodford, C Zhang, LR Dalton, “Resonant and nonresonant hyper–Rayleigh scattering of charge-transfer chromophores” J. Appl. Phys., 2001, 89(8), 4209-4217.

Woodford, J., Frazier, S., 48th Midwest Regional Meeting of the American Chemical Society, “Computational study on the mechanism of formation of diacetone diperoxide,” American Chemical Society, Springfield, MO. (October 2013).

Freeman, D., Edlin, M., Harms, N., Ho, X., McKinley, T., Moore, A., Morrow, D., Phillips, C., Woodford, J., 48th Midwest Regional Meeting of the American Chemical Society, “Determination of dimerization constant of N-(isoquinolin-3-yl)benzamide and N-(isoquinolin-2-yl)benzamide,” American Chemical Society, Springfield, MO. (October 2013).

Loftin, J. N., Lovejoy, J. M., Woodford, J., 245th National Meeting of the American Chemical Society, “Computer simulation of anion adsorption to metal organic frameworks.,” American Chemical Society, New Orleans, LA. (April 2013).

Woodford, J., Frazier, S., 47th Midwest Regional Meeting of the American Chemical Society, “Computational Study of Intermediates Involved in Diacetone Diperoxide Synthesis,” American Chemical Society, Omaha, NE. (October 25, 2012).

Woodford, J. and Frazier, S., PORTAL Research Symposium, “Computational Study of Intermediates Involved in Diacetone Diperoxide Synthesis,” Missouri Western State University, Saint Joseph, MO. (September 20, 2012).

Woodford, J., Christian, S., and Winn, W. W., 243rd National Meeting of the American Chemical Society, “Ab initio study of the chemical transformations leading to the formation of DADP,” American Chemical Society, San Diego, CA. (March 27, 2012).

Christian, S., Winn, W. W., and Woodford, J., 46th Midwest/39th Great Lakes Joint Regional Meeting of the American Chemical Society, “Theoretical studies of a cyclic peroxide reactive intermediate,” American Chemical Society, Saint Louis, MO. (October 20, 2011).

Winn, W. W., Christian, S., and Woodford, J., Western Student Summer Research Projects, “Quantum Chemistry on Peroxide Explosive Intermediates,” MWSU, Saint Joseph, MO. (September 14, 2011).

Woodford, J., 241st National Meeting of the American Chemical Society, “High-level ab initio energies of 2-pyridone and 4-pyrimidinone tautomers,” American Chemical Society, Anaheim, CA. (March 29, 2011).

Melton, A. D., King, S. L., Rawlings, T. C., King, M., Turner, H., Cozad, K. D., Janssen, B. M., Lane, C. E., Limle, A. B., Rogers, J. D., Caldwell, B., and Woodford, J., 241st National Meeting of the American Chemical Society, “Kinetic study of the esterase activity of albumins,” American Chemical Society, Anaheim, CA. (March 28, 2011).