Theory of Solvation and Chemical Reaction Dynamics in Polar Media

Branka Ladanyi教授获得了理论与计算化学项目的资助，从事溶剂对化学反应的理论研究。本研究将有助于对影响和促进溶液中化学反应的因素提供更深入的理论认识。Ladanyi教授计划使用积分方程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。本工作将集中于三个具体的主题：1)溶剂对扭转异构化激活势垒的影响；2)溶剂对极性溶剂混合物中离子和/或极性分子双分子反应过渡态的影响；3)动态溶剂化，即溶剂对探针分子的电荷转移和电子跃迁的瞬态响应。

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.