Structure-Reactivity Relations of Transition Metal ElectrodeReactions Characterized by Large Structural Change

该项目由无机，生物无机和 有机化学课程，涉及研究 非均匀电子结构-反应性关系 过渡金属配合物与 特别强调经历大的内部 伴随着电子的球体结构变化 转移 这项工作的主要目标是提供 对当前的结构理论和 异相电子转移的环境效应 rates. 这将涉及测量的准确率， 不均匀的电子转移速率和使用 计算方法（分子力学和 半经验和从头算量子力学）来模拟 电子转移的内球势垒。 次级 目的是开发方法，提供准确的 异相速率常数 %%% 电子转移是化学反应中最基本的过程之一 关于这些过程，我们知道很多，但也存在许多问题。 悬而未决 这个项目是一个合作项目， 实验电化学家和理论电化学家 物理化学家，旨在提高我们对 某些金属络合物的结构是如何变化的， 伴随着电子转移影响整体的速率 过程

This project, supported by the Inorganic, Bioinorganic and Organometallic Chemistry Program, involves studies of structure-reactivity relationships in heterogeneous electron transfer reactions of transition metal complexes with particular emphasis on complexes that undergo large inner sphere structural changes concommitant with the electron transfer. The primary objective of the work is to provide quantitative tests of current theories of structural and environmental effects on hetereogeneous electron transfer rates. This will involve the measurement of accurate rates of heterogeneous electron transfer rates and the use of computational methods (molecular mechanics and both semiempirical and ab initio quantum mechanistic) to model the inner sphere barrier to the electron transfer. A secondary objective is to develop methods that provide accurate heterogeneous rate constants. %%% Electron transfer is one of the most fundamental of chemical processes about which much is known but where many issues are unresolved. This project, which is a collaborative effort between an experimental electrochemist and a theoretical physical chemist, is designed to improve our understanding of how changes in the structures of certain metal complexes that accompany an electron transfer affect the rate of the overall process.