Theory of Solvation and Chemical Reaction Dynamics in Polar Media

Branka Ladanyi教授得到了理论和计算化学项目的资助，负责进行溶剂对化学反应影响的理论研究。这一研究将有助于从理论上对影响和强化溶液中化学反应的因素有更深入的了解。拉丹尼教授计划使用积分方程式方法和计算机模拟相结合的方法来研究溶剂对化学反应速率的影响。这项工作将集中在三个特定的主题上：1)溶剂对扭转异构化活化势垒的影响；2)溶剂对离子和/或极性分子在极性溶剂混合物中双分子反应过渡态的影响；3)动态溶剂化，即溶剂对探针分子电荷转移电子跃迁的瞬时响应。

Professor Branka Ladanyi is supported by a grant from the Theoretical and Computational Chemistry Program to perform theoretical studies of solvent effects on chemical reactions. This research will help to provide a deeper theoretical understanding of the factors which influence and enhance chemical reactions in solution. Professor Ladanyi plans to use a combination of integral equation approaches and computer simulations to study solvent effects on the rates of chemical reactions. The work will focus on three specific topics: 1) solvent effects on the activation barrier for torsional isomerization; 2) solvent effects on the transition state for bimolecular reactions of ions and/or polar molecules in polar solvent mixtures; and 3) dynamic solvation, i.e., the transient response of the solvent to a charge transfer electronic transition of a probe molecule.