CH-{\pi} interaction-induced deep orbital deformation in a benzene-methane weak binding system
Chemical Physics
2015-06-04 v1
Abstract
The nonbonding interaction between benzene and methane, called CH-{\pi} interaction, plays an important role in physical, chemical, and biological fields. CH-{\pi} interaction can decrease the system total energy and promote the formation of special geometric configurations. This work investigates systemically the orbital distribution and composition of the benzene-methane complex for the first time using ab initio calculation based on different methods and basis sets. Surprisingly, we find strong deformation in HOMO-4 and LUMO+2 induced by CH-{\pi} interaction, extending the general view that nonbonding interaction does not cause orbital change of molecules.
Keywords
Cite
@article{arxiv.1506.01139,
title = {CH-{\pi} interaction-induced deep orbital deformation in a benzene-methane weak binding system},
author = {Jianfu Li and Rui-Qin Zhang},
journal= {arXiv preprint arXiv:1506.01139},
year = {2015}
}
Comments
8 pages, 4 figures