[Faculty] Fwd: [CSRC.COLLOQUIUM] "Computational Chemistry: Filling in Experimental Blind Spots in Organometallic Systems"

[Jose Castillo]

[image: SDSU_CSRC Logo.jpg]





DATE:
*Friday, September 4, 2020*



TITLE:

*Computational Chemistry: Filling in Experimental Blind Spots in
Organometallic Systems*


TIME:
*3:00-4:00PM*




LOCATION:
Join Zoom Meeting -  *https://SDSU.zoom.us/j/91071174391*
<https://sdsu.zoom.us/j/91071174391>



SPEAKER/BIO:

*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

Note: Videos of previous colloquium talks can be seen on the CSRC website
in the colloquium archive section or on the CSRC YouTube page here
<https://www.youtube.com/channel/UCN0ZEztlmyDqG2pm-Rle_Eg/feed>.



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