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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.
B3LYP / 6-311 ++ G (d, p), B3LYP / aug-cc-pVDZ, MP2 / 6-311 ++ G (d, p), MP2 / aug-cc-pVDZ, MP2 / aug-cc -pVTZ five kinds of methods, the sulfur atom in carbon oxysulfide (OCS) molecule and a series of olefin, alkyne formed between the T-type complex theory, focusing on the electron density topological analysis point of view, OCS and series of olefins , Alkynes formed between the role of S ... π by π-π separation, for the first time to obtain alkene, alkyne π electron density distribution function, which can be intuitively and quantitatively discussed the π-type bonding characteristics of this study The results show that with the increase of the number of carbon atoms in the electron donor, the interaction of the complexes can be gradually increased, and the redshift of the SC bond and the CO bond in the complex increases. Which belongs to the interaction of the shell and shell and mainly takes the action of electrostatic interaction. With the increase of the number of carbon atoms in the electron donor, the electrostatic interaction is enhanced. The electron density topological parameters (ρ (b), ▽ 2ρ (b), Gb, Vb) and the complex interaction can have a good linear relationship.