This one-year award supports US-UK cooperative research on the interaction of C-H bonds with transition metals (TM). Such interactions are fundamental to understanding selective activation of hydrocarbon-based, petrofeedstocks by TM catalysis. The collaboration involves Thomas Cundari of the University of Memphis and A. Guy Orpen of the University of Bristol. Several questions will be addressed in this current study. First, how do intermolecular C-H/TM interactions differ, structurally and energetically, from their intramolecular counterparts? Second, how do the interactions of C-H bonds with TMs change as the electronic and steric profile of each is altered? Third, can the study of C-H/TM interactions help develop accurate and efficient modeling techniques for large organometallic complexes that are of interest in catalysis?
The US investigator brings to this collaboration experience in computational modeling of TM chemistry. This is complemented by the UK researchers' expertise in X-ray crystallography and its applications to structural chemistry. The project will advance understanding of the behavior of TM molecules and methods for modeling their dynamical behavior or reactivity with other molecules.
