Strong orbital deformation due to CH-π interaction in the benzene-methane complex.
The orbital distribution and composition of the benzene-methane complex have been investigated systemically using ab initio calculations for the first time. Surprisingly, we find strong deformation in the HOMO-4 and LUMO+2 induced by CH-π interaction, extending the general view that nonbonding interaction does not cause orbital change of molecules.
Department of Physics and Materials Science, City University of Hong Kong, Hong Kong SAR, China. aprqz@cityu.edu.hk.
Jianfu
J
Li
Rui-Qin
RQ
Zhang
D001554:Benzene / Q000737:chemistry*; D008697:Methane / Q000737:chemistry*
D001554:Benzene; D008697:Methane