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

• 批准号: 1059084
• 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: 2011
• 资助国家: 美国
• 起止时间: 2011-08-15 至 2014-08-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=1059084&HistoricalAwards=false
• 关键词: Experimental; Theoretical; Investigations; Organic; Reaction

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.

化学结构，动力学和机制计划支持加利福尼亚大学 - 洛杉矶分校的肯德尔·霍克教授，他将继续他在反应机制方面的出色工作。他的研究小组是有机周环反应应用的全球领导者。拟议的工作涵盖了过去50年中经过研究的化学反应的广泛范围，以涉及许多原子的金属有机反应。二十年前的工作进步不断发展，涉及动态的使用，而不是简单的反应途径来跟踪和理解化学反应。另一个进步是计算机簇和程序的开发，可以处理分子中许多原子的反应途径的计算。在国家科学基金会的化学结构，动力学和机制计划的支持下，肯德尔·霍克（Kendall N. Houk）博士将带来最优先的化学化学概念和技术，这是化学反应性和化学反应性的一项反应性的，将其带来领先的优势化学概念和技术。霍克博士过去的工作表明，他是全球领域的领导者之一，该提案将使用定量量子化学方法继续研究反应机制。本科生，研究生和博士后生都接受了将理论和计算作为化学问题解决实验的伴侣的培训。通过合作提供了对全国实验者的理论支持，导致共同出版物并扩大了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学生每两周与Houk教授会面，以呈现他们的结果，并接受有关专业发展以及研究项目的指导。他们还有频繁的机会在Houk的小组每周三小时会议上提出结果，对研究和研究文献进行讨论，并在专业会议上进行谈判实践。