Experimental and Theoretical Investigations of Organic Reaction Rates and Mechanisms

研究了各种不同的生物学行为的基本机制， 基本化学反应，从周环 卡宾和单线态氧的反应过程将 进行。将获得实验结果， 与前线分子轨道和从头算方法相比， 适当的计算。在周环的情况下， 反应，将注意到的影响， 取代基。实验同位素效应将与 预测来自理论计算。分子 本文将研究周环反应的动力学 通过可变过渡态理论和从头计算， 来产生势能面。一个 卡宾和单线态氧的动力学研究 反应将使用统计力学进行， 过渡态理论 %%% 有机动力学计划的这笔赠款支持 Kendall N教授的工作。加州大学洛杉矶分校的霍克。的 研究将致力于提供更好的 了解一些重要的化学反应。一 研究项目的很大一部分将利用高 加速计算机来预测反应途径， 设计高效催化剂的前景 提高反应效率。这种计算机预测是 重要的是，因为它们大大减少了实际的实验室 开发快速高效的化学工艺所需的时间。

An investigation of the basic mechanisms of a variety of fundamental chemical reactions ranging from pericyclic processes to the reactions of carbenes and singlet oxygen will be conducted. Experimental results will be obtained and compared with frontier molecular orbital and ab initio calculations as appropriate. In the case of pericyclic reactions, attention will be given to the effect of substituents. Experimental isotope effects will be compared to predictions derived from theoretical calculations. Molecular dynamics of forbidden pericyclic reactions will be investigated by variable transition state theory, and ab initio calculations will be performed to generate potential energy surfaces. An investigation of the dynamics of carbene and singlet oxygen reactions will be conducted using statistical mechanics and transition state theory. %%% This grant from the Organic Dynamics Program supports the continuing work of Professor Kendall N. Houk at UCLA. The studies will be directed toward providing a better understanding of a number of important chemical reactions. A significant portion of the research project will utilize high speed computers to predict the reaction pathways with the prospect of designing efficient catalysts which are capable of increasing reaction efficiency. Such computer predictions are important since they reduce substantially the actual laboratory time it takes to develop fast and efficient chemical processes.