Experimental and Theoretical Investigations of Organic Reaction Rates and Mechanisms

化学结构、动力学和机制项目支持加州大学洛杉矶分校的Kendall N. Houk教授继续他在反应机制方面的杰出工作。他的研究小组在有机周环反应的应用方面处于世界领先地位。提议的工作跨越了广泛的范围，从过去50年被大量研究的化学反应到涉及许多原子的相当复杂的金属有机反应。二十年前的研究进展涉及到使用动力学而不是简单的反应途径来跟踪和理解化学反应。其他进展是计算机集群和程序的发展，它们可以处理具有许多原子的分子中的反应途径的计算。在美国国家科学基金会化学部化学结构、动力学和机制项目的支持下，Kendall N. Houk博士将带来前沿的理论化学概念和技术，以解决化学中最重要的大问题之一，即对化学反应性和反应机制的理解。Houk博士过去的工作表明，他是世界范围内该领域的领导者之一，这项提议将继续使用定量量子化学方法研究反应机制。本科生、研究生和博士后都接受理论和计算的训练，并结合实验来解决化学问题。通过合作为全国各地的实验人员提供理论支持，从而导致联合出版物并拓宽参与实验和计算科学家的视野。参与该项目的研究生和博士后每两周一次与霍克教授会面，介绍他们的研究成果，并在专业发展和研究项目方面获得指导。他们也经常有机会在每周三小时的霍克小组会议上展示成果，讨论研究和研究文献，并在专业会议上练习演讲。

The Chemical Structure, Dynamics and Mechanisms Program supports Professor Kendall N. Houk at the University of California- Los Angeles who will continue his excellent work on reaction mechanisms. His research group is the world leader in applications to organic pericyclic reactions. The proposed work spans a broad spectrum from the heavily studied chemical reactions of the last 50 years to quite complex metallo-organic reactions involving many atoms. Evolving advances over work from two decades ago involve the use of dynamics rather than simple reaction pathways to follow and understand chemical reactions. The other advances are the development of computer clusters and programs, which can handle the computation of reaction pathways in molecules with many atoms.With the support of the Chemical Structure, Dynamics and Mechanisms Program in the Chemistry Division at the National Science Foundation, Dr. Kendall N. Houk will bring leading edge theoretical chemistry concepts and techniques to bear on one of the most essential big problems in chemistry, the understanding of chemical reactivity and reaction mechanisms. Dr Houk's past work shows that he is one of the leaders in the field worldwide, and this proposal will continue studies of reaction mechanisms using quantitative quantum chemical methods. Undergraduate, graduate, and postdoctoral students are all trained in the use of theory and computation as a companion to experiments for the solution of chemical problems. Theoretical support to experimentalists throughout the country is provided through collaborations, leading to joint publications and broadening the horizons of participating experimental and computational scientists. Graduate and postdoctoral students involved in this project meet with Professor Houk on a biweekly basis to present their results and to receive mentoring on professional development as well as their research projects. They also have frequent opportunities to present results at the Houk's Group weekly three-hour meetings, have discussions on research and the research literature, and practice for talks at professional meetings.