Principal Investigator

G   Fischer Chemistry, Faculty of Science, ANU

Project Title

Energies and Potential Surfaces of the Excited Electronic States of the Triazines

Brief Description for General Publications

Spectroscopy and computation can be used to determine the structures of molecules. Recent work has been directed at two families of molecules, the azines, and the amino acids and their pseudo clusters, the dipeptides. For the former, ab initio calculations on the excited electronic states and their force fields have been conducted at high theoretical levels to assist in analyses of the spectra. The substituted azines are widespread in nature and knowledge of their stabilities and photochemical properties are of interest. Three-dimensional models of protein structures depend largely on knowledge of accurate geometries of the component amino acids. A novel experimental approach has been successfully used to measure resolved infrared spectra of the zwitterions isolated in a matrix. Molecular orbital calculations to determine the vibrational spectra and that are appropriate to the amino acid in its solid solvent environment have allowed for confident analyses of the infrared spectra. This combined approach marks an important breakthrough in amino acid structure determination.