Ab initio and spectroscopic studies of chiral interactions

Yunjie Xu, Zheng Su, Waishun Tam and Igor Leonov
Department of Chemistry, University of Alberta, Edmonton, Alberta, Canada

We use laser spectroscopic and ab initio computational methods to study the phenomena of chirality and chiral discrimination on the molecular level. A detailed ab initio study of the weakly bound complex between two chiral molecules, i.e. propyleneimine and hydrogen peroxide, will be presented. A mid-infrared cavity ring-down spectrometer with supersonic expansion is under construction in our laboratory. The non-invasive, very low temperature environment of a pulsed expansion provides an ideal 'laboratory' to prepare these chiral diastereomers and to detect the subtle spectroscopic features that are caused by chiral discrimination. Preliminary experimental results from the cavity ring-down spectroscopic investigation will be presented.