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

太平洋大学的Elfriede Kraka和Dieter Cremer得到了理论和计算化学项目的支持，继续开发统一反应谷方法（URVA）。 该程序旨在提供有关基元化学反应的详细机理信息。 方法的改进正在进行中，以扩大算法的可变步长，开发方法来处理反应没有障碍，实现更准确的密度泛函，增加反应复杂的性能范围，并自动化的分析程序。 计划的应用包括重排反应、取代反应、加成/环加成反应、电环化反应和螯合反应。 这项工作正在产生广泛的影响，通过创建一个公开访问的化学反应机制的地图集，这可能会开辟新的合成和控制路线。 该软件将提供给科学界，同时沿着培训讲习班，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新课程正在本科生和研究生阶段开发。

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.