RUI: Theoretical Investigation of Electronic Coupling Elements in Electron Transfer Reactions

哈维马德学院的罗伯特·凯夫是印度理工学院的一个机构，他得到了化学部理论和计算化学计划的支持，研究电子转移反应中的电子耦合元素。他将使用自己最近发表的方法来处理各种实验感兴趣的系统中的基态和激发态电子转移反应。他将讨论有无溶剂的电子耦合的取向和距离依赖性，氢键过渡金属加合物中的超交换过程，以及热平均和介电连续静电学对电子耦合矩阵元素的影响。电子传递过程在光合作用等多种化学反应中起着重要的作用。这些反应在有机化学和无机化学中的普遍存在和重要性导致了协调一致的实验和理论研究，试图揭示这一最简单的化学反应的细节。本研究采用复杂的电子结构方法结合分子动力学模拟来表征电子转移反应中的给体-受体电子耦合。

Robert Cave of Harvey Mudd College, a RUI institution, is supported by the Theoretical and Computational Chemistry Program in the Division of Chemistry to investigate electronic coupling elements in electron transfer reactions. He will use his own recently published methods to treat ground and excited state electron transfer reactions in a variety of systems of experimental interest. He will address orientation and distance dependences of electronic coupling with and without solvent, superexchange processes in hydrogen-bonded transition metal adducts, and effects of thermal averaging and dielectric continuum electrostatics on the electronic coupling matrix element. Electron transfer processes play an important role in a wide variety of chemical reactions, such as photosynthesis. The ubiquity and importance of these reactions in organic and inorganic chemistry has led to concerted experimental and theoretical research attempting to unravel the details of this simplest of chemical reactions. Sophisticated electronic structure methods in combination with molecular dynamics simulations are being used in this study to characterize donor-acceptor electron coupling in electron transfer reactions.