Mathematical Sciences: Probing Transition States on Surfaces

点击翻译按钮获取中文摘要

9401276 Gellman This research project, supported in the Analytical and Surface Chemistry Program, applies the concepts of physical organic chemistry to the study of surface reaction kinetics. The electronic structure of the transition state of several surface reactions will be probed by fluorine substitution. The substituent effect on such reactions as hydride elimination, deprotonation, and alkyl coupling on copper surfaces will be explored using electron spectroscopic and kinetic probes. Quantum chemical calculations will be carried out to compare with the results of the kinetic and thermodynamic measurements which form the bulk of the proposed work. This approach may be widely applicable to the study of catalytic and electrochemical reaction chemistry. %%% An understanding of the energetics of the transition state in surface chemical reactions would help to design efficient catalytic systems. This research project, supported in the Analytical and Suface Chemistry Program, addresses this question experimentally and theoretically. By using proven methods of physical organic chemistry, the substituent effect will be exploited to probe the transition state in a number of important surface chemical reactions. ***