DATE:

Friday, September 4, 2020

TIME:

3:00 PM

LOCATION:

Virtual Zoom Conference

SPEAKER:

Dr. Andrew Cooksy, Chemistry and Biochemistry, San Diego State University

ABSTRACT:

Calculations employing density functional theory (DFT) rapidly expanded from 1990 to 2000 to become by far the most common methodology for obtaining quantum mechanical descriptions of molecules of up to about 200 atoms. Difficulties involving the lack of adequate basis sets, the complication of high spin states, and a paucity of experimental data for training sets limited the accurate application of DFT methods to organometallic compounds for many years, but those difficulties appear now to have been largely overcome. This talk presents recent work by our group on a variety of organometallic systems, in which we attempt to reliably model properties and dynamics of the compounds that are not yet directly accessible by experiment. These projects seek to support interpretations of the behavior of these compounds as formulated by our collaborators in experimental groups. Examples to be shown include the role of structural deformations on a metal-organic framework in its catalytic activity (in collaboration with SDSU chemist Jing Gu); the reaction mechanism of transition metal catalysts in an alkene isomerization (Doug Grotjahn, SDSU); and the spectra and relative stabilities of competitive isomers of a novel iridium complex (Hani Amouri, Sorbonne).

HOST:

Jose Castillo

VIDEO: