Experimental and Theoretical Investigations of Organic Reaction Rates and Mechanisms

有机反应速率和机理的实验和理论研究

基本信息

批准号：
1361104
负责人：
Kendall Houk
金额：
$ 78万
依托单位：
University of California-Los Angeles
依托单位国家：
美国
项目类别：
Continuing Grant
财政年份：
2014
资助国家：
美国
起止时间：
2014-08-01 至 2018-07-31
项目状态：
已结题

来源：
https://www.nsf.gov/awardsearch/showAward?AWD_ID=1361104&HistoricalAwards=false
关键词：
Experimental Theoretical Investigations Organic Reaction

项目摘要

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.

在由化学结构，动态和机制B计划资助的该项目中，化学和加利福尼亚大学洛杉矶分校化学和生物化学系的Kendall N. Houk教授将通过其实验室开发的计算方法和计算资源来研究化学反应性的许多不同方面。将为实验社区展示理论和仿真的新方法，并将提供基准，以指导使用计算化学和生物化学问题解决方案。将通过合作提供对全国实验者的理论支持，从而扩大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理论和计算作为化学问题解决方案的伴侣的培训。在下一个有机反应性，有机材料和设备的资助期中心要研究的问题。具体示例包括：（1）探索定量方法，以理解和预测周环反应中的机制和反应性，尤其是环载条，（2）环载的动力学，（3）新型门控半果皮宿主 - 宿主 - 宿主 - 宿主 - 宿主 - 宿主 - 宿主 - 宿主复合物的特征和设计，（（4）机构的机构材料的计算机构化的机构构成了机构化的机构，（5）。