TITLE:

COMPUTATIONAL CHEMISTRY OF EXPERIMENTALLY CHARACTERIZED ORGANOMETALLICS

DATE:

Friday, Aug 26th, 2011

TIME:

3:30 PM

LOCATION:

GMCS 214

SPEAKER:

Andrew Cooksy
Department of Chemistry and Biochemistry
SDSU

ABSTRACT:

Quantum chemical computation is rapidly becoming a tool expected to
be at the fingertips of any practicing chemist. Modern methods have
been optimized largely on the basis of experimental data for organic
compounds. Treatments for compounds containing transition metals are not
as mature, and for these compounds the computational modeling requires
more careful comparison to experiment in order to reasonably assess the
confidence in any predictions from the model. Working in collaboration
with the Grotjahn and Carrano groups, we have used density functional
calculations to probe reactions and structural properties of transition
metal organometallics which have been well characterized by experiment.
The comparison uncovers significant discrepancies still remaining
where solvation effects are important, but we have also found cases
where the calculations alter qualitative features of the experimental
interpretation. These studies and some accompanying benchmark work will
be described.

HOST:

Jose E. Castillo

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