Small Molecule Activation and Coordination Chemistry

点击翻译按钮获取中文摘要

Dr. Peter Wolczanski, Chemistry Department, Cornell University, is supported by the Inorganic, Bioinorganic, and Organometallic Chemistry Program of the Chemistry Division for research into small molecule activation by transition metals. The reaction pathways of d2 transition metals can be orbitally defined as symmetric or antisymmetric, and their spin states can be assessed as singlet or triplet. Using these principles, the reactivity patterns of three coordinate group 5 and 6 molecules will be studied with respect to the influence of various electronic states. High level quantum calculations will be employed to interpret the chemical reactivity and to uncover underlying principles that can be used to predict their reactivity toward small molecules. In addition, aggregates based on [YMX]n will be studied in terms of their magnetic properties, and their reactivity. When Y = tBu3SiS and X = halide, the steric asymmetry of the unit is manifested in the formation of 12-membered wheels, where the magnetic coupling between metal centers is antiferromagnetic. Finally, sterically bulky alkynes of the type R2R'SiCCSiR2R' will be applied as ancillary ligands in systems aimed at olefin catalysis, including polymerizations.This project will develop new understanding of the underlying factors that determine the chemical reactivity of important classes of molecules. In addition systems will be prepared that are of importance in nanomagnetics with possible applications as nanocomputing materials. Catalysts for important industrial processes will be sought. The educational objective of this project includes the education of independent, versatile PhDs, postdoctoral associates and undergraduates.