论文标题
替代乙烷中的混合手性和精神特征：下一代Qtaim观点
Mixed Chiral and Achiral Character in Substituted Ethane: A Next Generation QTAIM Perspective
论文作者
论文摘要
我们在下一代分子中的原子原子（NG-QTAIM）中使用新引入的跨越应力张轨迹轨迹$u_σ$ - 空间的结构，以对单人的手性调查，用卤素取代基：f，cl，br。 $u_σ$ - 空间中缺乏精神分子特征，以单独替换为乙烷。所得的轴向键临界点（BCP）滑动对取代的卤素原子数量的增加比手性更强烈。发现非常轻原子的存在造成了双重取代的乙烷的高度高度特征。
We use the newly introduced spanning stress tensor trajectory $U_σ$-space construction within next generation quantum theory of atoms in molecules (NG-QTAIM) for a chirality investigation of singly and doubly substituted ethane with halogen substituents: F, Cl, Br. A lack of achiral character in $U_σ$-space was discovered for singly substituted ethane. The resultant axial bond critical point (BCP) sliding responded more strongly to the increase in atomic number of the substituted halogen than the chirality. The presence of the very light F atom was found responsible for a very high degree of achiral character of the doubly substituted ethane.
