About the event
Speaker: Prof. Jochen Autschbach, State University of New York Buffalo, Department of Chemistry
Title: Chemical Bonds and Molecular Properties
Abstract: Essentially all spectroscopic, optical, electric, and magnetic properties of molecules can be calculated as derivatives of the energy (or a time-averaged energy). The derivatives are taken with respect to electric and magnetic field amplitudes, electronic and nuclear magnetic moments, nuclear positions, and so on. Furthermore, the calculated properties can be decomposed into contributions from individual molecular orbitals, which provides the relationships between the observed properties, and the chemical bonding & molecular structure. I will discuss the analysis of these relationships, with examples taken from past and on-going research of optical rotation, NMR parameters [including the curious ‘free ion’-like NMR signals of Na- (sodite)], NMR chemical shifts of paramagnetic molecules, and X-ray absorption spectra of lanthanides and actinides. Time permitting, I will show some results from a new project on radicals with ‘non-aufbau’ configurations.