Department of Chemistry, The University of Tokyo, Hongo, Bunkyo-ku, Tokyo, 113-0033, Japan.
JST, ERATO, Isobe Degenerate π-Integration Project, Hongo, Bunkyo-ku, Tokyo, 113-0033, Japan.
Chem Asian J. 2020 Apr 17;15(8):1355-1359. doi: 10.1002/asia.202000271. Epub 2020 Mar 19.
A vector was introduced to quantitatively describe the pyramidalization of 1,3,5-trisubstituted benzene (phenine). The vector, named curved phenine normal vector (CPNV), defined the direction of pyramidalization of the trigonal phenine panel and quantified the degree of pyramidalization. The relative orientation of the two CPNVs further defined a dihedral angle, which quantified interphenine torsions. The CPNV analysis visually showed the geometric features of nanometer-sized molecules by revealing the important role of torsions. Biased electrostatic potentials were also correlated with CPNV pyramidalizations.
引入了一个向量来定量描述 1,3,5-三取代苯（苯并呋喃）的三角化。该向量称为弯曲苯并呋喃法向量（CPNV），定义了三角苯并呋喃面板的三角化方向，并量化了三角化程度。两个 CPNV 的相对取向进一步定义了二面角，量化了苯并呋喃之间的扭转。CPNV 分析通过揭示扭转的重要作用，直观地显示了纳米级分子的几何特征。偏置静电势也与 CPNV 的三角化相关。
