Mechanistic and Exploratory Organic Photochemistry

机理和探索性有机光化学

• 批准号: 9625235
• 负责人: Howard Zimmerman
• 金额: $ 63.47万
• 依托单位: University of Wisconsin-Madison
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 1996
• 资助国家: 美国
• 起止时间: 1996-05-01 至 2000-04-30
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=9625235&HistoricalAwards=false
• 关键词: Mechanistic; Exploratory; Organic; Photochemistry

With funding from the Organic Dynamics Program of the Chemistry Division, Professor Howard E. Zimmerman of the University of Wisconsin - Madison will study mechanistic fundamentals of organic photochemistry, via computational approaches to understanding of hypersurfaces and radiationless processes, and computationally supported systematic approaches to solid state photochemistry. The project includes examination of ways to predict the ability of alternative transition structures to fit in reactant crystal lattices (i.e. ways to determine what products are viable in solid state photoreactions), studies of whether barriers on excited hypersurfaces or radiationless decay processes control photoproduct formation in certain specific instances, and a study of polymer matrices as constraints on molecular photochemistry. The phase in which a chemical reaction is conducted - crystal, amorphous solid, liquid, or gas - can determine the outcome of the reaction. Crystal constraints are frequently very great but are not usually readily predictable. This work will develop a way of prediction of favored reaction pathways for light-induced reactions in crystals using computational techniques. Other computational techniques will allow understanding of details of reactions in less constrained environments

在化学系有机动力学项目的资助下，威斯康星大学麦迪逊分校的 Howard E. Zimmerman 教授将通过计算方法来理解超表面和无辐射过程，以及计算支持的系统方法来研究有机光化学的机械基础原理。状态光化学。该项目包括检查预测替代过渡结构适应反应物晶格的能力的方法（即确定哪些产物在固态光反应中可行的方法），研究激发超表面或无辐射衰变过程上的势垒是否控制光产物的形成。某些具体实例，以及聚合物基质作为分子光化学约束的研究。 进行化学反应的相——晶体、非晶固体、液体或气体——可以决定反应的结果。 晶体约束通常非常大，但通常不容易预测。 这项工作将开发一种利用计算技术预测晶体中光诱导反应的有利反应途径的方法。 其他计算技术将有助于了解约束较少的环境中的反应细节