WHEN THE MOLECULES GET TOO BIG, THERE'S ALWAYS HYDROGEN
TIME:
3:30 PM
LOCATION:
GMCS 214
SPEAKER:
Andrew L. Cooksey
Associate Professor
Department of Chemistry
San Diego State University
ABSTRACT:
Hydrogen bonding plays a critical role in the structure and dynamics
of
many molecular systems, and presents accompanying challenges to the
computational chemistry. We've been studying hydrogen bonding in two
electron-rich molecular systems: a new organometallic catalyst and the
pheophytin cofactor in photosynthesis. Adequate modeling of the
hydrogen bond in the catalyst was achieved only by a full quantum
mechanical treatment, employing density functional theory, with
relatively large basis set. In pheophytin, it appears that explicit
treatment of the proton's vibrational wavefunction within the hydrogen
bond may account for a small but significant contribution to an
irreversible charge transfer step crucial to photosynthesis.
