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

RUI：电子转移反应中电子耦合元件的理论研究

• 批准号: 9731634
• 负责人: Robert Cave
• 金额: $ 14.27万
• 依托单位: Harvey Mudd College
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 1998
• 资助国家: 美国
• 起止时间: 1998-03-01 至 2002-02-28
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=9731634&HistoricalAwards=false
• 关键词: RUI; Theoretical; Investigation; Electronic; Coupling

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.

RUI机构哈维穆德学院的罗伯特·凯夫得到了 理论与计算化学专业 化学研究电子中的电子耦合元素 转移反应 他将使用自己最近发表的方法， 处理基态和激发态电子转移反应在各种 有实验意义的系统。 他将介绍情况， 有溶剂和无溶剂时电子耦合的距离依赖性， 氢键过渡金属加合物中的超交换过程，以及 热平均效应和介电连续体静电效应 电子耦合矩阵元件。 电子转移过程在各种各样的化学反应中起着重要的作用。 化学反应，如光合作用。 普遍性和重要性 有机和无机化学中的这些反应导致了 协调一致的实验和理论研究，试图解开 这些最简单的化学反应的细节。 复杂的电子 结合分子动力学模拟结构化方法， 在本研究中用于表征供体-受体电子耦合 在电子转移反应中。