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: 2153972
• 负责人: Kendall Houk
• 金额: $ 80万
• 依托单位: University of California-Los Angeles
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 2022
• 资助国家: 美国
• 起止时间: 2022-08-01 至 2025-07-31
• 项目状态: 未结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=2153972&HistoricalAwards=false
• 关键词: Experimental; Theoretical; Investigations; Organic; Reaction; Experimental; Theoretical; Investigations; Organic; Reaction

In this project, funded by the Chemical Structure, Dynamics, and Mechanisms B Program of the Chemistry Division, Professor K. N. Houk of the UCLA Department of Chemistry and Biochemistry, and Chemical and Biomolecular Engineering will develop new computational methods to understand chemical reactivity, selectivity and mechanisms. This research involves the use of equations of physics, primarily quantum mechanics and molecular dynamics. Intensive computer calculations predict the structures of molecules and the processes by which they transform to products during chemical reactions. The Houk group has pioneered in this area and continues to demonstrate to chemists that computation is a crucial adjunct to their experimental research. As one part of this project, computational models for perovskites are expected to lead to new architectures and additives for enhanced photovoltaic performance. Planned research will involve extensive collaboration with experimental research groups. This research provides for computational underpinning and contributes to the better understanding of new and puzzling experimental results, and provides guidance to experimentalists about new experiments. Broader impacts activities include outreach to students at UCLA, high schools and the general public. Group members participate in outreach to potential STEM students to attract them to the excitement of a career in computational chemistry. The participants supported by this grant continue to be active members of the Organization for Cultural Diversity in Science (OCDS) at UCLA.The Houk group has pioneered the study of ambimodal reactions that can form several products from one transition state. This continuing project will develop concepts to understand reactivities and mechanisms for organic reactions, and to improve computational methods for quantitative calculations of reaction rates and mechanisms. This project involves calculations of reaction paths and molecular dynamics of organic reactions, including reactions in solution. Various methods to analyze reactivity, such as the distortion/interaction model of reactivity that was conceived and developed in the Houk lab, will be applied to organic reactions and mechanisms, selectivities of organometallic reactions, and molecular dynamics of reactions in solution. Analyses and design of new perovskite photovoltaics will be performed. New approaches to understanding chemical reactivity will be developed. Collaborations on mechanisms and selectivities with experimental research groups are expected to provide explanations and guide future research directions. This project will have a significant component dedicated to the computational study of newly discovered, organic and organometallic reactions. New methods will be developed and shared with the general chemical community. Predictions of new chemistry will be studied by collaborators. Broader impacts of this research include training of future leaders of organic computation and theory, teaching the chemical community how to solve problems with computation, as well as teaching theoreticians how to communicate with experimentalists. The highly collaborative environment of this research is a significant benefit to the researchers engaged in this science. Undergraduates, graduate students, and postdoctorals will be trained in the use of theory and computation as a companion to experiment for the solution of chemical problems.This award reflects NSF's statutory mission and has been deemed worthy of support through evaluation using the Foundation's intellectual merit and broader impacts review criteria.

在这个项目中，由化学部门的化学结构，动力学和机制B计划资助，UCLA化学和生物化学系的K. N. Houk教授以及化学和生物分子工程将开发新的计算方法，以了解化学反应性，选择性，选择性，机制。这项研究涉及使用物理方程，主要是量子力学和分子动力学。密集的计算机计算预测了分子的结构以及它们在化学反应期间转化为产品的过程。 Houk组在这一领域开创了率，并继续向化学家证明计算是其实验研究的关键辅助手段。作为该项目的一部分，钙壶的计算模型有望导致新的体系结构和添加剂，以增强光伏性能。计划研究将涉及与实验研究小组的广泛合作。这项研究提供了计算基础，并有助于更好地理解新的和令人困惑的实验结果，并为实验者提供有关新实验的指导。 更广泛的影响活动包括向加州大学洛杉矶分校，高中和公众的学生推广。 小组成员参加潜在的STEM学生的宣传，以吸引他们兴奋的计算化学职业。该赠款支持的参与者继续是UCLA文化多样性组织（OCDS）的积极成员。HoukGroup开创了对Ambimodal反应的研究，这些反应可以从一种过渡状态形成几种产品。这个持续的项目将开发概念，以了解有机反应的反应性和机制，并改善反应速率和机制定量计算的计算方法。该项目涉及反应路径和有机反应的分子动力学的计算，包括溶液中的反应。分析反应性的各种方法，例如在Houk Lab中构思和开发的反应性的失真/相互作用模型，将应用于有机反应和机制，有机金属反应的选择性以及溶液中反应的分子动力学。将进行新的钙钛矿光伏的分析和设计。将开发理解化学反应性的新方法。与实验研究小组的机制和选择性的合作有望提供解释并指导未来的研究方向。该项目将有一个重要的组成部分，专门用于新发现的有机和有机金属反应的计算研究。将开发新方法并与一般化学界共享。合作者将研究新化学的预测。这项研究的更广泛的影响包括培训有机计算和理论的未来领导者，教化学界如何解决计算问题，以及教理论家如何与实验者交流。这项研究的高度协作环境对从事这项科学的研究人员构成了重大好处。本科生，研究生和博士后将接受理论和计算作为解决方案的实验的伴侣的培训。该奖项反映了NSF的法定任务，并被认为是值得通过基金会的知识分子优点和更广泛影响的评估标准来通过评估来进行评估的。