Theory of Solvation and Chemical Reaction Dynamics in Polar Media

Branka Ladanyi教授得到了 理论和计算化学课程执行 溶剂对化学反应影响的理论研究。 这一研究将有助于提供更深层次的理论 了解影响和增强的因素 溶液中的化学反应 Ladanyi教授计划使用积分的组合 方程方法和计算机模拟来研究溶剂 对化学反应速率的影响。 这项工作将 重点讨论三个具体问题：1）溶剂对 扭转异构化的活化势垒; 2）溶剂 对双分子反应过渡态的影响 极性溶剂混合物中的离子和/或极性分子;和3） 动态溶剂化，即，溶剂的瞬态响应 涉及探针分子的电荷转移电子跃迁。

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.