Experimental and Theoretical Investigations of Organic Reaction Rates and Mechanisms

化学结构、动力学和机制计划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出色工作。他的研究小组是应用于有机周环反应的世界领先者。这项拟议的工作涵盖了广泛的领域，从过去50年深入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。在二十年前的工作中，不断发展的进展涉及到使用动力学而不是简单的反应路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，可以处理多原子分子中反应路径的计算。在国家科学基金会化学部化学结构、动力学和机理计划的支持下，Kendall N.Houk博士将带来前沿的理论化学概念和技术，涉及化学中最基本的大问题之一，即对化学反应活性和反应机理的理解。胡克博士过去的工作表明，他是该领域的全球领导者之一，这一提议将继续使用量化量子化学方法研究反应机理。本科生、研究生和博士后都接受了使用理论和计算作为解决化学问题的实验的伙伴的培训。通过合作为全国各地的实验者提供理论支持，导致联合出版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与胡克教授会面，介绍他们的成果，并就专业发展和他们的研究项目接受指导。他们还经常有机会在胡克小组每周三小时的会议上展示成果，就研究和研究文献进行讨论，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.