Abstract
The T-shaped complexes OCS…hydrocarbon were investigated at the B3LYP/6-311++G(d,p), B3LYP/aug-cc-pVDZ, MP2/6-311++ G(d,p), MP2/aug-<italic>cc</italic>-pVDZ, and MP2/aug-<italic>cc</italic>-pVTZ levels of theory. The S…π bonding interaction was studied by topological analysis of electron density. We separated the σ and π electron densities and obtained the π electron density function. We described the bonding character of this π-type interaction visually and quantitatively. The result shows that the binding energy of the T-shaped complexes increases with the number of carbon atoms in the electron donors, as does the extent of the redshift of S-C and C-O bonds. The S…π interactions between OCS and hydrocarbon belong to noncovalent “closed-shell” electrostatic interactions. The electrostatic interaction also increases with the number carbon atoms in the electron donors. The topological parameters are linearly related to the interaction energies.
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