Experimental and Theoretical Investigations of Organic Reaction Rates and Mechanisms

有机化学和高分子化学项目继续支持加州大学洛杉矶分校化学系Kendall N.Houk教授的工作。这项研究将继续PI对有机反应速率和机理的实验和理论研究。这些研究的重点将集中在(1)探索定量方法以了解和预测周环反应和竞争双自由基过程的机理，(2)新型有机主客体配合物和有机材料的表征和设计，(3)准确计算反应速率的方法的基准，以及(4)有机金属反应机理的计算。实验研究将在PI的研究小组和合作者中进行，以提供对主要化学问题的综合实验和理论见解。这项研究的重要目标是发展有机反应性的一般理论，并学习和演示如何用理论解决有机化学中的主要问题。这个项目将由本科生、研究生和博士后干部进行，他们将接受使用理论和计算的培训，作为解决化学问题的实验的伙伴。将演示新的理论和模拟方法，并将提供基准来指导使用计算来解决化学和生物化学中的问题。

With this renewal award, the Organic and Macromolecular Chemistry Program continues its support of the work of Professor Kendall N. Houk, of the Chemistry Department at University of California-Los Angeles. This research will continue the PI's experimental and theoretical investigations of the rates and mechanisms of organic reactions. The emphasis of these studies will be on (1) the exploration of quantitative methods to understand and predict mechanisms of pericyclic reactions and competing diradical processes, (2) characterization and design of novel organic host-guest complexes and organic materials, (3) benchmarking of methods for accurate calculation of reaction rates, and (4) the computation of mechanisms of organometallic reactions. Experimental studies will be carried out in the PI's research group and by collaborators to provide combined experimental and theoretical insights into major chemical problems. Important goals of this research are to develop a general theory of organic reactivity and to learn and demonstrate how to solve major problems in organic chemistry with theory. This project will be carried out by a cadre of undergraduates, graduate students, and postdoctorals who will be trained in the use of theory and computation as a companion to experiment for the solution of chemical problems. New methods of theory and simulation will be demonstrated and benchmarks will be provided to guide the use of computations for solution of problems in chemistry and biochemistry.