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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：
1764235
负责人：
Arthur Winter
金额：
$ 42万
依托单位：
Iowa State University
依托单位国家：
美国
项目类别：
Continuing Grant
财政年份：
2018
资助国家：
美国
起止时间：
2018-06-01 至 2022-05-31
项目状态：
已结题

来源：
https://www.nsf.gov/awardsearch/showAward?AWD_ID=1764235&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 supports the research of Professor Arthur Winter at Iowa State University. Professor Winter seeks to understand the structure-reactivity principles for photochemical reactions, with the long-term goal of developing a predictive theoretical model that relates chemical structure to reactivity. The research focuses on why certain types of structures break apart to form ions. The research uses a combination of theory and experiment. Photochemical reactions have broad applications in biology and environmental chemistry. Establishing the basic mechanisms for fundamental bond breaking contributes to the broader challenge of understanding the guiding principles in photochemical reactions. Professor Winter engages college freshman in an early multidisciplinary research experiences through the Freshman Research Initiative. This research provides research opportunities for undergraduates and students from under-represented groups. To study photoheterolysis reactions, Professor Winter uses a joint theoretical/experimental approach. High-level computational methods are used to map excited state transition states and surface crossing topologies in selected reactions which are known to proceed by heterolysis. Ultrafast femtosecond-resolved transient absorption spectroscopy is used to determine the rates and mechanisms of photoheterolysis reactions on model substrates, while high-level excited state calculations are designed to provide a mechanistic rationale. This combination of theory and experiment determines the effect of structure on the rates and mechanisms of photorelease in model systems. The Professor Winter leads a Freshman Research Initiative at ISU that engages freshmen in an early multidisciplinary research program. He also continues his Chats with Eminent Female Scientists (ChEFS) Initiative, involving online video interviews with successful academics, providing insights and advice for students interested in an academic career.This award reflects NSF's statutory mission and has been deemed worthy of support through evaluation using the Foundation's intellectual merit and broader impacts review criteria.

通过这个奖项，化学结构动力学和机理b项目支持了爱荷华州立大学亚瑟·温特教授的研究。温特教授试图了解光化学反应的结构-反应性原理，其长期目标是建立一个将化学结构与反应性联系起来的预测理论模型。这项研究的重点是为什么某些类型的结构会分解形成离子。这项研究采用理论与实验相结合的方法。光化学反应在生物学和环境化学中有着广泛的应用。建立基本键断裂的基本机制有助于理解光化学反应的指导原则。温特教授通过新生研究计划让大一新生参与早期多学科研究。本研究为本科生和来自代表性不足群体的学生提供了研究机会。为了研究光异解反应，温特教授采用了理论与实验相结合的方法。高水平的计算方法用于绘制激发态过渡态和表面交叉拓扑在选定的反应，已知的异解进行。超快飞秒分辨瞬态吸收光谱用于确定模型衬底上光异解反应的速率和机制，而高激发态计算旨在提供机制基础。这种理论与实验的结合决定了结构对模型系统中光释放速率和机制的影响。温特教授在ISU领导了一项新生研究计划，该计划吸引新生参与早期多学科研究计划。他还继续他的“与杰出女科学家（厨师）聊天”计划，包括对成功学者的在线视频采访，为有兴趣从事学术事业的学生提供见解和建议。该奖项反映了美国国家科学基金会的法定使命，并通过使用基金会的知识价值和更广泛的影响审查标准进行评估，被认为值得支持。