Experimental and Theoretical Investigations of Organic Reaction Rates and Mechanisms

肯德尔博士霍克说， 加州、洛杉矶得到有机动力计划的支持， 进行有机反应的实验和理论研究 率和机制。 使用几个层次的理论，但与 特别是专注于密度泛函理论（DFT），Houk博士将 研究了一些化学和生物学上的重要问题， 包括周环反应的飞秒动力学， 乙烯基环丙烷-环戊烯立体选择性和同位素效应 重排，动力学和异常激活参数 碳烯重排，芳香性和键局部化 环碳和新的非交替多环芳族化合物， 反芳烃 双自由基立体选择性起源的研究 反应和使用DFT探测双自由基表面也将是 贯彻 生物催化与转化的探索 酶和抗体催化反应中的结构将导致 合成酶模拟物的开发。 理论与实验在化学实验中的共生作用 为了产生新的观测结果，往往需要进行理论工作， 了解这些观察结果，以及由此产生的 然后，理论往往导致建议进行额外的实验， 以测试其有效性。 霍克教授和他的合作者将 指导理论和实验研究，以阐明一个 有机化学和生物化学中的许多中心反应过程， 包括酶如何影响化学物质的复杂问题 转变 这些研究将不仅导致一个基本的水平， 对这些重要过程的理解， 新反应化学的理论基础。 的 例如，对生物系统的研究将导致 合成酶等同物，设计和合成的化合物， 以高度选择性的方式影响所选的分子转化。

Dr. Kendall N. Houk, of the Department of Chemistry at the University of California, Los Angeles, is supported by the Organic Dynamics Program to carry out experimental and theoretical investigations of organic reaction rates and mechanisms. Using several levels of theory, but with particular focus on density functional theory (DFT), Dr. Houk will examine a number of problems of chemical and biological importance, including the femtosecond dynamics of pericyclic reactions, the stereoselectivity and isotope effects in vinylcyclopropane-cyclopentene rearrangements, the dynamics and anomalous activation parameters of carbene rearrangements, and aromaticity and bond localization in cyclocarbons and novel non-alternant polycyclic aromatics and anti-aromatics. Studies of the origins of stereoselectivity in biradical reactions and of the use of DFT to probe biradical surfaces will also be carried out. Explorations of biological catalysis and transition structures in enzyme- and antibody-catalyzed reactions will lead to the development of synthetic enzyme mimics. Theory and experiment play symbiotic roles in chemistry - experiments lead to new observations, theoretical work is often required in order to develop an understanding of these observations, and the resulting theories then often lead to proposals for additional experimentation in order to test their validity. Professor Houk and his collaborators will direct theoretical and experimental studies toward the elucidation of a number of central reaction processes in organic and biological chemistry, including the complex issue of how enzymes effect chemical transformations. These studies will lead not only to a fundamental level of understanding of these important processes, but also to the discovery of new reaction chemistry predicated on the theoretical findings. The studies of biological systems, for example, will lead to the development of synthetic enzyme equivalents, compounds designed and synthesized to effect chosen molecular transformations in a highly selective manner.