Experimental and Theoretical Investigations of Organic Reaction Rates and Mechanisms

在这个由化学部化学结构、动态和机制B项目资助的项目中，加州大学洛杉矶分校化学和生物化学系的Kendall N. Houk教授将利用他实验室开发的计算方法和计算资源研究化学反应性的许多不同方面。新方法的理论和模拟将展示给实验社区，基准将提供指导使用计算解决化学和生物化学问题。将通过合作为全国各地的实验人员提供理论支持，从而拓宽参与实验和计算科学家的视野。本科生、研究生和博士后都将接受使用理论和计算作为化学问题解决实验的伴侣的训练。下一个资助期将研究的问题集中在有机反应性、有机材料和器件上。具体的例子包括：(1)探索定量方法来理解和预测周环反应的机理和反应性，特别是环加成；(2)环加成的动力学；(3)新型门控半链主-客体配合物的表征和设计；(4)有机金属反应机理的计算；(5)新型有机材料化学。

In this project funded by the Chemical Structure, Dynamic & Mechanism B Program of the Chemistry Division, Professor Kendall N. Houk of the Department of Chemistry and Biochemistry of the University of California, Los Angeles, will investigate many different aspects of chemical reactivity with the computational methods and computational resources that have been developed in his laboratory. New methods of theory and simulation will be demonstrated for the experimental community, and benchmarks will be provided to guide the use of computations for solutions of problems in chemistry and biochemistry. Theoretical support to experimentalists throughout the country will be provided through collaborations, leading to broadening the horizons of participating experimental and computational scientists. Undergraduates, graduate students, and postdoctorals will all be trained in the use of theory and computation as a companion to experiment for the solutions of chemical problems. Problems to be investigated in the next funding period center on organic reactivity, organic materials, and devices. Specific examples include: (1) the exploration of quantitative methods to understand and predict mechanisms and reactivities in pericyclic reactions, especially cycloadditions, (2) dynamics of cycloadditions, (3) characterization and design of novel gated hemicarceplex host-guest complexes, (4) the computation of mechanisms of organometallic reactions, and (5) new organic materials chemistry.