联苯取代扭转化学键的矢量表示
A Vector-Based Representation of the Chemical Bond for the Substituted Torsion of Biphenyl
摘要：
我们对QTAIM中的化学键使用了新的解释。具有长度为$\mathbb{H}^*,m\mathbb{H}$和熟悉的键路径长度的相关键的键路径框架集合$\mathbb{B} = \{p, q, r\}$用于描述扭转$θ$、\emph{para}取代的联苯的$0.0^{\circ} \leq θ\lt 22.0^{\circ}$、$\mathrm{C}_{12}\mathrm{H}_{9-x}$、$x = \mathrm{N}(\mathrm{CH}_3)_2$、$\mathrm{NH}_2$、$\mathrm{CH}_3$、CHO、CN、$\mathrm{NO}_{2}$。我们包括考虑的H-H键的相互作用，并发现，长度$\mathbb{H} \gt \mathbb{H}^{*}$，我们解释的电荷密度积累的最优选和最不优选的方向。我们还考虑分数特征向量跟踪路径长度$\mathbb{H}_f$和$\mathbb{H}_{f{θ_{\rm min}}}$。
英文摘要：
We use a new interpretation of the chemical bond within QTAIM. The bond-path framework set $\mathbb{B} = \{p, q, r\}$ with associated linkages with lengths $\mathbb{H}^*,m\mathbb{H}$ and the familiar bond-path length is used to describe a torsion $θ$, $0.0^{\circ} \leq θ\lt 22.0^{\circ}$ of \emph{para}-substituted biphenyl, $\mathrm{C}_{12}\mathrm{H}_{9-x}$, $x = \mathrm{N}(\mathrm{CH}_3)_2$, $\mathrm{NH}_2$, $\mathrm{CH}_3$, CHO, CN, $\mathrm{NO}_{2}$. We include consideration of the H---H bonding interactions and find that the lengths $\mathbb{H} \gt \mathbb{H}^{*}$ that we explain in terms of the most and least preferred directions of charge density accumulation. We also consider the fractional eigenvector-following path lengths $\mathbb{H}_f$ and $\mathbb{H}_{f{θ_{\rm min}}}$.
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