This grant from the Organic Dynamics Program supports the work of Dr. Benjamin F. Plummer at Trinity University, who is studying polycyclic aromatic compounds that have distorted molecular shapes. Investigation of these non-optimal structures will provide fundamental information about factors that govern molecular structure. The experiments to be carried out by Dr. Plummer will include both theoretical and computational efforts. A series of new and unusual polycyclic aromatic hydrocarbons will be synthesized and will also be studied computationally using both molecular mechanics and molecular orbital calculations. The resulting theoretical predictions for thermodynamic strain and spectroscopic transitions will be compared with experimental data obtained from spectroscopy and from studies of chemical reactivity.
