Chemical Physics Letters ( IF 2.8 ) Pub Date : 2018-05-02 Jiahui Li, Weijie Huang, Tianlv Xu, Steven R. Kirk, Samantha Jenkins
We use a new interpretation of the chemical bond within QTAIM, the bond-path framework set B= {p, q, r} with associated linkages with lengths H∗, H and the familiar bond-path length is used to describe a torsion θ, 0.0° ≤ θ < 22.0° of para-substituted biphenyl, C12H9-x, x = N(CH3)2, NH2, CH3, CHO, CN, NO2. We include consideration of the H---H bonding interactions and find that the lengths H > H∗ that we explain in terms of the most and least preferred directions of charge density accumulation. We also consider the fractional eigenvector-following path with lengths Hf and Hfθmin.
中文翻译:
基于化学键的联苯取代扭转的化学键的向量表示
我们对QTAIM中的化学键使用了新的解释,即键路径框架集B = { p,q,r }及其相关联的长度为H ∗,H的键,并且熟悉的键路径长度用于描述扭转θ ,C 12 H 9 -x的对位取代联苯的0.0°≤θ<22.0° ,x = N(CH 3)2,NH 2,CH 3,CHO,CN,NO 2。我们考虑了H --- H键相互作用,发现长度H> H ∗我们将根据电荷密度累积的最佳和最不优选的方向进行解释。我们还考虑了长度为H f和Hfθmin的分数阶本征向量跟随路径。