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中文摘要：
采用B3LYP/6-311＋＋G（d,p）,B3LYP/aug-cc-pVDZ,MP2/6-311＋＋G（d,p）,MP2/aug-cc-pVDZ,MP2/aug-cc-pVTZ5种方法,对氧硫化碳（OCS）分子中的硫原子与系列烯、炔烃之间形成的T型复合物进行了理论研究,侧重从电子密度拓扑分析的角度,对OCS与系列烯、炔烃之间形成S…π作用进行研究.通过σ-π分离,首次获得烯、炔烃的π电子密度分布函数,从而能够直观、定量地讨论这类π型作用的成键特性.研究结果表明：随着电子给体中碳原子数的增多,复合物相互作用能逐渐增大,复合物中S-C键、C-O键红移越多.OCS与烯、炔烃之间的S…π相互作用,属于闭壳层相互作用,以静电作用为主,且随着电子给体中碳原子数的增加,静电作用增强.S…π键键鞍点的电子密度拓扑参数（ρ（b）,▽2ρ（b）,Gb,Vb）与复合物相互作用能有很好的线性关系.
英文摘要：
The T-shaped complexes OCS…hydrocarbon were investigated at the B3LYP/6-31 1＋＋G（d,p）, B3LYP/aug-cc-pVDZ, MP2/6-311＋＋ G（d,p）, MP2/aug-cc-pVDZ, and MP2/aug-cc-pVTZ levels of theory. The S…π bonding interaction was studied by topological analysis of electron density. We separated the a and n electron densities and obtained the n electron density function. We described the bonding character of this n-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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