In this talk we will present theoretical / computational studies of a variety of spectroscopic parameters of transition metal complex. The properties of interest include metal and ligand NMR chemical shifts, NMR J-coupling, electric field gradients and quadrupolar coupling constants, electronic absorption and circular dichroism spectra, and magnetic-field induced circular dichroism (MCD) spectra. The latter are calculated within a complete active space framework with inclusion of spin orbit coupling, which allows for the treatment of complicated electronic structures.

Theoretical studies of spectroscopic properties of transition metal complexes

2019 Fall National Meeting

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.