Elucidation of Reaction Mechanism with the Unified Reaction Valley Approach: Toward the Control of Chemical Reactions

用统一反应谷方法阐明反应机理：化学反应的控制

• 批准号: 0965635
• 负责人: Elfi Kraka
• 金额: $ 12.43万
• 依托单位: Southern Methodist University
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 2009
• 资助国家: 美国
• 起止时间: 2009-07-15 至 2011-07-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=0965635&HistoricalAwards=false
• 关键词: Elucidation; Reaction; Mechanism; Unified; Valley

Elfriede Kraka and Dieter Cremer of the University of the Pacific are supported by the Theoretical and Computational Chemistry Program to continue development of the Unified Reaction Valley Approach (URVA). This program is designed to provide detailed mechanistic information on elementary chemical reactions. Methodological improvements are underway to extend the algorithm to variable step sizes, to develop methods to treat reactions without barriers, to implement more accurate density functionals, to increase the range of reaction complex properties, and to automate the analysis procedures. Planned applications include rearrangement reactions, substitution reactions, addition/cycloaddition reactions, electrocyclic reactions and chelotropic reactions. This work is having a broad impact through the creation of a publicly accessible atlas of chemical reaction mechanisms, which may open new routes of synthesis and control. The software will be made available to the scientific community, along with training workshops to ensure its proper use. New courses in computational chemistry and reaction dynamics that relate directly to the research are under development at the undergraduate and graduate levels.

太平洋大学的埃尔弗里德·克拉卡和迪特尔·克里默得到了理论和计算化学计划的支持，以继续开发统一反应谷方法(URVA)。本程序旨在提供有关基本化学反应的详细机理信息。方法学的改进正在进行中，以将算法扩展到可变步长，开发无障碍处理反应的方法，实现更精确的密度泛函，增加反应络合物性质的范围，并使分析过程自动化。计划的应用包括重排反应、取代反应、加成/环加成反应、电环反应和络合反应。这项工作正在产生广泛的影响，通过创建一个公众可访问的化学反应机理图集，这可能开辟新的合成和控制途径。该软件将提供给科学界，同时还将提供培训讲习班，以确保其正确使用。与研究直接相关的计算化学和反应动力学的新课程正在本科生和研究生阶段开发中。