Study of Theoretically Interesting Molecules and Reactions

美国国家科学基金会化学部的有机和大分子化学项目支持北德克萨斯大学的Weston T. Borden教授，他将进行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。密度泛函理论（DFT）和从头计算将执行的分子包括：(a)四烷基环四烯衍生物，其中基态预计是由一对电子从高西格玛分子轨道（MOs）转移到八元环的一个非成键的MOs中形成的；(b)取代[2.2.2]推进剂，其中12个氟、12个甲基和6个羰基都被预测为中心c - c键的显著增强，有利于裂解；(c)六烷基（三氟甲基）棱柱体；在实验中发现六个三氟甲基可以稳定分子，防止相应的杜瓦苯打开环；(d)在日本广岛大学的合作者进行实验之前，将计算双氟对低洼电子态（一个四重态，三个三重态和两个单重态）排序的影响。博登教授在上一奖项期间的研究已出版了高质量的出版物，预计这种情况将继续下去。作为美国化学学会期刊的副主编，博登教授的活动产生了更广泛的影响，他为保持期刊的质量做出了贡献，并使博登教授编辑了一份名为JACS Selects的新在线期刊，该期刊以JACS在特定化学领域发表的最佳论文为特色。如果PI本人不是活跃的研究人员，那么不仅可以为JACS选择在JACS上发表的最好的论文，还可以选择最有资格对这些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，帮助他们学会(a)识别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)根据这些解释做出预测，(d)将这些解释和预测以口头和书面的方式传达给其他研究人员。他还将特别注意指导他的研究小组中属于代表性不足的群体的成员，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.