Parallel modeling of both enzyme active sites and biomimetic complexes provides closer coupling of these two areas and a better understanding of their similarities and differences. In this lecture, the speaker will present his research group’s recent computational work that has developed along several lines: (1) explorations of the mechanism and thermodynamics of reactions that produce oxygenated complexes, particularly the question of S=O vs. µ-OFe2; (2) the electronic structure of new diiron nitrosyl complexes, where replacement of CO by NO+ in some ways parallels the effect of oxidizing the diiron complex, (3) determining the mechanism for a diiron model complex with an appended base that undergoes C-H activation to yield an unexpected three membered Fe-S-C ring: and (4) comparisons of H+ vs. [AuPPh3]+ as S substitutions that relate to the flexibility of S-TM vs. S-MG bonds.
About the speaker
Prof Michael B. Hall obtained his BS degree in Chemistry from Juniata College in 1966, and his PhD in Physical Chemistry from the University of Wisconsin–Madison in 1971. In 1974, he joined the Adelphi University as an Assistant Professor and moved to Texas A&M University in 1975 until now. He is currently the Davidson Professor of Science.
Prof Hall's current research applies "state-of-the-art" theoretical techniques to chemical problems of current interest to practicing inorganic, organometallic, and biological chemists. His group also develops new algorithms that are especially suited to electronic structure problems in large transition metal molecules.
Prof Hall served as the Editorial Advisory Board for the Journal of Cluster Science, Organometallics (ACS Publications) and Theoretical Chemistry Accounts. He also received the Texas A&M Association of Former Students Distinguished Achievement Award in Research in 2005.
For attendees’ attention
The lecture is free and open to all. Seating is on a first come, first served basis.
