Mechanistic and Exploratory Organic Photochemistry

在化学部有机动力学项目的资助下， 霍华德教授E.威斯康星州-麦迪逊大学的齐默尔曼 将研究有机光化学的机械基础，通过 理解超曲面的计算方法， 无辐射过程，以及计算支持的系统 固态光化学的方法。该项目包括 预测替代转换能力的方法研究 适合反应物晶格的结构（即确定 什么产品是可行的固态光反应），研究 无论是激发超曲面上的势垒还是无辐射衰变 过程控制光产物的形成在某些特定情况下， 以及聚合物基体作为分子约束的研究 光化学。 进行化学反应的阶段-晶体，非晶体 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 可预测的。 这项工作将发展一种预测的方式， 晶体中光诱导反应的反应途径 计算技术 其他计算技术将允许 了解在不太受约束的环境中的反应细节

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