Abstract
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.
| Original language | English |
|---|---|
| Pages (from-to) | 29489-29491 |
| Journal | Physical Chemistry Chemical Physics |
| Volume | 17 |
| Issue number | 44 |
| Online published | 19 Oct 2015 |
| DOIs | |
| Publication status | Published - 28 Nov 2015 |
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