Study of Theoretically Interesting Molecules and Reactions

理论上有趣的分子和反应的研究

• 批准号: 0552006
• 负责人: Weston Borden
• 金额: $ 57.3万
• 依托单位: University of North Texas
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 2006
• 资助国家: 美国
• 起止时间: 2006-03-01 至 2010-02-28
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=0552006&HistoricalAwards=false
• 关键词: Study; Theoretically; Interesting; Molecules; Reactions

With this renewal award, the Organic and Macromolecular Chemistry Program continues support of the work of Professor Weston T. Borden, of the Chemistry Department at University of North Texas, Denton, TX. This research will involve computational investigations of theoretically interesting organic molecules and the ways in which they react. In particular, the way in which fluoro and trifluoromethyl substituents stabilize a variety of hydrocarbons, containing highly strained rings, will be investigated. The contribution of carbon tunneling to the insertion of carbenes into C-C and C-H bonds at cryogenic temperatures and to intermolecular hydrogen transfer reactions will be calculated. Kinetic isotope effects on both types of reaction, including tunneling contributions, will be computed for comparison with experimental measurements. In addition, several different aspects of hydrogen atom abstraction reactions will be explored.These projects in computational chemistry will advance fundamental chemical knowledge and understanding and make experimentally testable predictions. Many of these predictions will be tested in collaborations established by the PI. Broader impacts of this research include the education and mentoring of women and underrepresented minorities, inspiration of undergraduates to pursue careers in research, and dissemination of knowledge through multiple collaborations.

有了这个更新奖，有机和高分子化学计划继续支持教授韦斯顿T。北德克萨斯大学化学系的博登说。 这项研究将涉及理论上感兴趣的有机分子及其反应方式的计算研究。特别是，其中氟和三氟甲基取代基稳定的各种烃，含有高度紧张的环的方式，将进行调查。 计算了碳隧道效应对低温下卡宾插入C-C键和C-H键以及分子间氢转移反应的贡献。动力学同位素对这两种类型的反应，包括隧道效应的贡献，将计算与实验测量进行比较。 此外，本课程还将探讨氢原子提取反应的几个不同方面，这些计算化学项目将推进基础化学知识和理解，并做出实验可验证的预测。许多这些预测将在PI建立的合作中进行测试。 这项研究的更广泛的影响包括妇女和代表性不足的少数民族的教育和指导，本科生追求研究事业的灵感，以及通过多种合作传播知识。