大象传媒

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, 鈥淒ensity Functional Theory and Atoms-in-Molecules Investigation of Intramolecular Hydrogen Bonding in Derivatives of Malonaldehyde and Implications for Resonance-Assisted Hydrogen Bonding鈥� J. Phys. Chem. A, 2007, 111 (34), 8519鈥�8530.

CH Wang, JN Woodford, C Zhang, LR Dalton, 鈥淩esonant and nonresonant hyper鈥揜ayleigh scattering of charge-transfer chromophores鈥� J. Appl. Phys., 2001, 89(8), 4209-4217.

Woodford, J., Frazier, S., 48th Midwest Regional Meeting of the American Chemical Society, 鈥淐omputational study on the mechanism of formation of diacetone diperoxide,鈥� 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, 鈥淒etermination of dimerization constant of N-(isoquinolin-3-yl)benzamide and N-(isoquinolin-2-yl)benzamide,鈥� American Chemical Society, Springfield, MO. (October 2013).

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

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

Woodford, J. and Frazier, S., PORTAL Research Symposium, 鈥淐omputational Study of Intermediates Involved in Diacetone Diperoxide Synthesis,鈥� 大象传媒, Saint Joseph, MO. (September 20, 2012).

Woodford, J., Christian, S., and Winn, W. W., 243rd National Meeting of the American Chemical Society, 鈥淎b initio study of the chemical transformations leading to the formation of DADP,鈥� 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, 鈥淭heoretical studies of a cyclic peroxide reactive intermediate,鈥� American Chemical Society, Saint Louis, MO. (October 20, 2011).

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

Woodford, J., 241st National Meeting of the American Chemical Society, 鈥淗igh-level ab initio energies of 2-pyridone and 4-pyrimidinone tautomers,鈥� 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, 鈥淜inetic study of the esterase activity of albumins,鈥� American Chemical Society, Anaheim, CA. (March 28, 2011).