Elucidation of Reaction Mechanism with the Unified Reaction Valley Approach: Toward the Control of Chemical Reactions - Part II Investigation of Homogeneous Catalysis

用统一反应谷方法阐明反应机理：化学反应的控制 - 第二部分均相催化研究

• 批准号: 1152357
• 负责人: Elfi Kraka
• 金额: $ 36万
• 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: 2012
• 资助国家: 美国
• 起止时间: 2012-07-15 至 2016-06-30
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=1152357&HistoricalAwards=false
• 关键词: Elucidation; Reaction; Mechanism; Unified; Valley

Elfriede Kraka and Dieter Cremer of Southern Methodist University are supported by the Chemical Theory, Models and Computational Methods program in the Chemistry division to continue development of the Unified Reaction Valley Approach (URVA). This project has the ambitious goal of introducing a completely new methodology for the analysis of chemical reaction mechanism, with an emphasis on providing an advanced understanding of homogeneous catalysis. The focus will be on the reaction path, which the reaction complex traces in the reaction valley. From the curving of this reaction path the chemical changes of the reaction complex can be derived. The reaction mechanism will emerge in form of "snapshots" of the reaction complex taken at the path critical points (which correspond to extremal points of the reaction path curvature). Using the URVA analysis the mechanism of a wide variety of homogeneous catalysis reactions (including H2 generation and CO2 consumption) will be determined and results will be presented in a generally accessible reaction library. The URVA programs and the reaction library will be made available to the scientific community via the group's web page. New courses in computational chemistry and reaction dynamics for undergraduate and graduate students will bring the new methodology to the classroom.

南卫理公会大学的Elfriede Kraka和Dieter Cremer得到化学系化学理论、模型和计算方法项目的支持，继续开发统一反应谷方法（URVA）。该项目的宏伟目标是引入一种全新的化学反应机理分析方法，重点是提供对均相催化的深入理解。重点将放在反应路径上，反应络合物在反应谷中跟踪反应路径。从该反应路径的弯曲可以导出反应络合物的化学变化。反应机理将以在路径临界点（其对应于反应路径曲率的极值点）处拍摄的反应复合物的“快照”的形式出现。使用URVA分析，将确定各种均相催化反应（包括H2生成和CO2消耗）的机制，并将结果呈现在一个普遍可访问的反应库中。URVA程序和反应库将通过该小组的网页提供给科学界。为本科生和研究生开设的计算化学和反应动力学新课程将把新的方法引入课堂。