Intramolecular Dynamics of Organic Reactions

这项来自有机动力学项目的拨款支持康奈尔大学Barry K. Carpenter教授的工作，他将评估动力学在反应结果中发挥作用的情况。专门设计的分子将被合成用于研究分子内能量传递的基本原理，这将测试“统计”TST和RRKM模型。研究超临界流体中的动态控制反应，分析溶剂组分对分子动力学的影响。本文将评估分子内动力学的矢量模型，并开发一种新的基于分子动力学的模型。在这个项目中，巴里·k·卡彭特教授将评估动力学在反应结果中发挥作用的情况，这对化学的大部分领域都是非常重要的。有半个世纪历史的经典理论将通过精心设计的实验进行检验。这些结果可能会冲击化学动力学理论的广大领域，并可能改变我们未来对反应动力学的看法。

This grant from the Organic Dynamics Program supports the work of Professor Barry K. Carpenter at Cornell University who will assess the circumstances under which dynamics play a role in the outcome of a reaction. Specifically designed molecules will be synthesized for the study of the fundamentals of intramolecular energy transfer, which will test the `statistical' TST and RRKM models. Dynamically controlled reactions in supercritical fluids will be studied in order to analyze the components of solvent effects on molecular dynamics. A vector model for intramolecular dynamics will be evaluated and a new molecular dynamics-based model will be development. %%% In this project Professor Barry K. Carpenter will assess the circumstances under which dynamics play a role in the outcome of a reaction, which is highly significant subject to a large area of chemistry. Classical theories that are half a century old will be tested with carefully designed experiments. The results may impinge upon vast areas of chemical dynamics theory and may change the way we think about reaction dynamics in the future.