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采用从头算MP2方法,对乙炔分子中的π键与(HX)2(X=F,Cl,Br,I)形成的典型X-H···π键复合物进行了系统的研究,并对构建的复合物结构、相互作用能和BSSE进行了优化计算,对计算结果在结构、分子间相互作用能等参数进行分析,最后对C6H6中的π键与(HCl)2形成的典型X-H…π键复合物进行计算研究,并比较炔烃和芳香烃中的两种π键与卤化氢形成的复合物在氢键性质差异。研究结果表明,C2H2···(HX)2复合物体系随着卤素原子序数的递增,结构参数都出现了周期性增加,复合物的相互作用能在整体上呈现减小的总趋势;C6H6···(HCl)2复合物相互作用明显强于C2H2···(HCl)2复合物。
The ab initio MP2 method was used to systematically study the π bond in acetylene molecule and the typical XH · π bond complex formed by (HX) 2 (X = F, Cl, Br, I) Complex structure, interaction energy and BSSE were optimized. The calculated results were analyzed in the structure, molecular interaction energy and other parameters. Finally, the π bond in C6H6 and the typical XH ... π bond formed by (HCl) 2 were combined The computational studies were carried out and the hydrogen bonding properties of two complexes of alkyne and aromatic hydrocarbon were compared. The results show that the structural parameters of C2H2 ··· (HX) 2 complex increase periodically with the increase of atomic numbers of the halogen atoms, and the overall interaction of the complexes decreases with the increasing of the atomic number of C6H6 · (HX) 2. The interaction of · (HCl) 2 complex is obviously stronger than that of C2H2 · (HCl) 2 complex.