Theoretical Development and Modeling of Structural/ Environmental Effects in Electron Transfer Reactions

电子转移反应中结构/环境影响的理论发展和建模

• 批准号: 9550398
• 负责人: Kim Baldridge
• 金额: $ 12.69万
• 依托单位: University of California-San Diego
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 1995
• 资助国家: 美国
• 起止时间: 1995-09-01 至 1996-11-30
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=9550398&HistoricalAwards=false
• 关键词: Theoretical; Development; Modeling; Structural; Environmental

This research involves the development and application of state-of- the-art theoretical chemistry to effectively calculate quantum mechanical observables for complex systems involving solvent and ionic species. The ability to answer questions involving complex molecular systems that involve solvent and ionic species will significantly enhance the fields of bioorganic and medicinal chemistry. Two difficulties have impeded progress towards this goal. The first has been the inability to calculate efficiently systems of sufficient size to be of interest to a broad range of fundamental biological processes. The second has been the problem of coupling a meaningful description of the effects of solvent to a quantum mechanical calculation. This research aims to 1) develop accurate models for the inclusion of solvent effects in quantum mechanical calculations, and 2) test such models on an experimentally studied electron transfer reaction. Principle areas targeted for interactive activities include: 1) research being carried out in theoretical chemistry; 2) teaching a graduate-level computational chemistry course. (This course will be a new addition to the chemistry curriculum at UCSD and as such will be an overview course to pique interest in the subject among faculty and students. Future goals include expansion of the course to allow student initiated projects to be developed and formalization of the degree requirements in harmony with the existing chemistry curriculum.); and 3) offering a seminar course (open forum - informal instruction) involving a weekly seminar series for one quarter at UCSD in which women scientists in various chemistry-related fields (academic and industrial), will be invited to give talks.

这项研究涉及最先进的理论化学的开发和应用，以有效计算涉及溶剂和离子物质的复杂系统的量子力学可观测量。 回答涉及溶剂和离子物种的复杂分子系统问题的能力将显着增强生物有机和药物化学领域的发展。 有两个困难阻碍了这一目标的实现。 第一个是无法有效地计算足够大小的系统来影响广泛的基本生物过程。 第二个是将溶剂效应的有意义的描述与量子力学计算结合起来的问题。 本研究的目的是 1) 开发在量子力学计算中包含溶剂效应的准确模型，2) 在实验研究的电子转移反应中测试这些模型。 互动活动的主要领域包括： 1) 理论化学研究； 2）教授研究生水平的计算化学课程。 （这门课程将是加州大学圣地亚哥分校化学课程的新增内容，因此将成为一门概述课程，以激发教师和学生对该学科的兴趣。未来的目标包括扩展课程，以允许学生发起的项目得以开发，以及与现有化学课程相协调的学位要求的正式化。）； 3) 提供研讨会课程（公开论坛-非正式指导），其中包括在加州大学圣地亚哥分校每周举办一个季度的研讨会系列，其中将邀请各个化学相关领域（学术和工业）的女科学家进行演讲。