The X-C center dot center dot center dot pi (X = F, Cl, Br, CN) Carbon Bond

作者：Mani Devendra^*; Arunan Elangannan

来源：Journal of Physical Chemistry A, 2014, 118(43): 10081-10089.

DOI：10.1021/jp507849g

High-level ab initio calculations have been used to study the interactions between the CH3 group of CH3X (X = F, Cl, Br, CN) molecules and pi-electrons. These interactions are important because of the abundance of both the CH3 groups and pi-electrons in biological systems. Complexes between C2H4/C2H2 and CH3X molecules have been used as model systems. Various theoretical methods such as atoms in molecules theory, reduced density gradient analysis, and natural bond orbital analysis have been used to discern these interactions. These analyses show that the interaction of the p-electrons with the CH3X molecules leads to the formation of X-C...p carbon bonds. Similar complexes with other tetrel molecules, SiH3X and GeH3X, have also been considered.

• 出版日期2014-10-30