Study of Theoretically Interesting Molecules and Reactions

美国国家科学基金会化学部的有机和高分子化学项目支持韦斯顿教授。他的研究将增加我们对有机和有机金属分子的电子结构和反应的理解。将进行密度泛函理论（DFT）和从头计算的分子包括：（a）四稠合的环辛四烯衍生物，其中基态预期通过将一对电子从高位σ分子轨道（MO）转移到八元环的非键合MO之一中而形成，（B）取代的[2.2.2]螺桨烷，其中12个氟，十二个甲基和六个羰基都被预测为提供中心C-C键朝向裂解的显著增强。（三氟甲基）棱镜烷，其中六个三氟甲基基团已被实验发现稳定分子以防止开环成相应的杜瓦苯，和（d）一种新的四面体，其中孪位氟对低电子态的有序化的影响（一个四重态、三个三重态和两个单重态）将在日本广岛大学的合作者进行实验之前进行计算。Borden教授在上一个获奖期间的研究产生了高质量的出版物，预计这将继续下去。博登教授作为美国化学学会杂志副编辑的活动的更广泛的影响有助于保持杂志的质量，并导致博登教授编辑一个新的在线杂志称为JACS期刊，具有在JACS发表的最好的论文在化学的特定领域。 如果PI本身不是一名活跃的研究人员，那么不仅能够为JACS选择发表在JACS上的最好的论文，而且能够选择最有资格对每一篇论文发表评论的专家，这是不可能的。博登教授还将继续指导他的博士后和研究生，帮助他们学习（a）认识到实验和计算化学中的不寻常发现，（B）找到这些发现的解释，（c）根据解释做出预测，（d）将这些解释和预测传达给其他研究人员，包括口头和书面的。他还将特别注意指导他的研究小组成员谁属于代表性不足的群体，以帮助他们成为一流的研究人员。

The Organic and Macromolecular Chemistry Program in the Chemistry Division at the National Science Foundation supports Professor Weston T. Borden of the University of North Texas who will perform research that will increase our understanding of the electronic structures and reactions of organic and organometallic molecules. Among the molecules on which Density Functional Theory (DFT) and ab initio calculations will be performed are: (a) tetrakis-annelated cyclooctetraene derivatives, in which the ground state is expected to be formed by transfer of a pair of electrons from high-lying sigma molecular orbitals (MOs) into one of the non-bonding MOs of the eight-membered ring, (b) substituted [2.2.2]propellanes, in which twelve fluoro, twelve methyl, and six carbonyl groups are all predicted to provide remarkable strengthening of the central C-C bond toward cleavage, (c) hexakis(trifluoromethyl)prismane, in which the six trifluoromethyl groups have been found experimentally to stabilize the molecule against ring opening to the corresponding Dewar benzene, and (d) a novel tetraradical in which the effect of geminal fluorines on the ordering of the low-lying electronic states (a quartet, three triplets, and two singlets) will be calculated, in advance of experiments to be performed by a collaborator at Hiroshima University in Japan.Research by Professor Borden in the previous award period has produced quality publications and this is expected to continue. The broader impacts of Professor Borden's activities as an Associate Editor at the Journal of the American Chemical Society has contributed to maintaining the quality of the Journal as well as leading to Professor Borden editing a new online Journal called JACS Selects, featuring the best papers published in JACS in a particular area of chemistry. Being able to choose for JACS Selects not only the best papers published in JACS but also the experts best qualified to comment on each of these papers, would be impossible if the PI were not an active researcher himself. Professor Borden will also continue to mentor his post-docs and graduate students, to help them learn to (a) recognize unusual findings in both experimental and computational chemistry, (b) find explanations of these findings, (c) make predictions based on the explanations, and (d) communicate these explanations and predictions to other researchers, both orally and in writing. He will also pay special attention to mentoring members of his research group who belong to underrepresented groups to help them to become first-rate researchers.