Experimental and Theoretical Investigations of Organic Reaction Rates and Mechanisms

本项目由化学学部化学结构、动力学和机理B项目资助。化学与生物化学系、化学与生物分子工程系的Kendall N. Houk教授正在开发新的计算方法来理解化学反应性、机制和选择性。Houk教授的团队是这一领域的先驱，并继续向有机化学家展示计算如何成为他们实验研究的重要辅助。新的理论和模拟方法将为实验界展示。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。从技术上讲，这个项目涉及到有机反应的反应路径和分子动力学的计算，包括溶液中的反应。这个小组将继续研究可以从一个过渡态形成几个产物的双峰反应。具体系统包括：活性中间体、羰基和苯基的合成重要反应的研究；镍催化反应；阳离子静电催化剂；organocatalysts;环加成反应;分子机械动力学，固态转子和分子齿轮；以及石墨烯的功能化。该奖项反映了美国国家科学基金会的法定使命，并通过使用基金会的知识价值和更广泛的影响审查标准进行评估，被认为值得支持。

This project is funded by the Chemical Structure, Dynamics, and Mechanisms B Program of the Chemistry Division. Professor Kendall N. Houk of the Department of Chemistry and Biochemistry, and Chemical and Biomolecular Engineering is developing new computational methods to understand chemical reactivity, mechanisms, and selectivities. Professor Houk's group has pioneered in this area and continues to demonstrate to organic chemists in how computation is a crucial adjunct to their experimental research. New methods of theory and simulation will be demonstrated for the experimental community. 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.More technically, this project involves calculations of reaction paths and molecular dynamics of organic reactions, including reactions in solution. This group will continue the study of ambimodal reactions that can form several products from one transition state. Specific systems include: the study of synthetically important reactions of the reactive intermediates, carbenes and benzynes; Nickel catalyzed reactions; cation electrostatic catalysts; organocatalysts; cycloaddition reactions; dynamics of molecular machines, solid state rotors, and molecular gears; and the functionalizations of graphene.This award reflects NSF's statutory mission and has been deemed worthy of support through evaluation using the Foundation's intellectual merit and broader impacts review criteria.