Study of Theoretically Interesting Molecules and Reactions

通过这一续展奖项，有机和高分子化学项目继续支持德克萨斯州丹顿市北得克萨斯大学化学系韦斯顿·T·博登教授的工作。这项研究将涉及对理论上有趣的有机分子及其反应方式的计算研究。特别是，将研究氟和三氟甲基取代物稳定各种含有高度应变环的碳氢化合物的方式。我们将计算在低温下碳隧道效应对卡宾插入C-C和C-H键以及分子间氢转移反应的贡献。将计算这两种反应的动力学同位素效应，包括隧道贡献，以便与实验测量进行比较。此外，还将探讨氢原子抽象反应的几个不同方面。这些计算化学项目将增进基本的化学知识和理解，并做出可实验检验的预测。这些预测中的许多都将在PI建立的合作中得到验证。这项研究的更广泛影响包括对妇女和代表性不足的少数群体的教育和指导，激励本科生从事研究事业，以及通过多种合作传播知识。

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.