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Theoretical and Experimental Investigations of Photoheterolysis Reactions

光异解反应的理论与实验研究

基本信息

批准号：
1464956
负责人：
Arthur Winter
金额：
$ 40万
依托单位：
Iowa State University
依托单位国家：
美国
项目类别：
Standard Grant
财政年份：
2015
资助国家：
美国
起止时间：
2015-06-01 至 2018-12-31
项目状态：
已结题

来源：
https://www.nsf.gov/awardsearch/showAward?AWD_ID=1464956&HistoricalAwards=false
关键词：
Theoretical Experimental Investigations Photoheterolysis Reactions

项目摘要

With this award, the Chemical Structure Dynamics and Mechanisms B Program is supporting the fundamental research of Professor Arthur Winter at Iowa State University. Professor Winter will investigate the structure-reactivity principles for photoheterolysis reactions of carbon-leaving group (C-LG) bonds. Photoheterolysis reactions generate ionic initial products and are important in biological processes, materials science, and environmental chemistry applications. The long-term goal of this research is to generate a predictive theoretical framework that relates chemical structure to excited state reactivity for heterolytic bond scission. Understanding the mechanistic principles for simple archetypal photoreactions will contribute to the broader challenge of understanding the guiding mechanistic principles in photochemistry. As part of his Broader Impacts effort, Professor Winter will further develop a "Chats with Eminent Female Scientists Initiative" that involves video interviews with eminent female scientists. These interviews will be posted online to provide insights and advice for students who are interested in an academic career. He will also continue to recruit undergraduates and members of groups underrepresented in the STEM disciplines into his lab. To study these photoheterolysis reactions, the PI will employ a joint theoretical/experimental approach. High-level quantum mechanical methods will be used to map the excited state transition states and surface crossing topologies in model systems. Experimentally, spectroscopy will determine the effect of structure on the rates and mechanisms of photorelease in model systems.

化学结构动力学和机理B项目通过这一奖项支持了爱荷华州立大学阿瑟·温特教授的基础研究。温特教授将研究碳离去基（C-LG）键光异解反应的结构-反应性原理。光异解反应产生离子初始产物，在生物过程、材料科学和环境化学应用中具有重要意义。本研究的长期目标是建立一个预测的理论框架，将化学结构与异裂解键的激发态反应性联系起来。了解简单原型光反应的机制原理将有助于理解光化学中指导机制原理的更广泛挑战。作为“更广泛的影响”计划的一部分，温特教授将进一步发展“与杰出女科学家对话倡议”，包括对杰出女科学家进行视频采访。这些面试将发布在网上，为有意从事学术事业的学生提供见解和建议。他还将继续招募本科生和STEM学科中代表性不足的群体成员进入他的实验室。为了研究这些光异解反应，PI将采用理论和实验相结合的方法。高阶量子力学方法将用于映射模型系统的激发态过渡态和表面交叉拓扑。实验上，光谱学将确定结构对模型系统中光释放速率和机制的影响。