C_6H_6/C_2H_2···(HX)_2(X=F,Cl,Br,I)分子间相互作用研究

Research on the interaction between molecules of C_6H_6/C_2H_2···(HX)_2

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。

Applying ab initio theoretical MP2 method studies on the complex of C2H2 and （HX）2 （X：F, C1, Br, I）,which formed by X-H...n bond.They optimized the complexes,then,calculated the BSSE and the binding energy of different systems, analysis the calculation results in the geometry, intermolecular interaction energy parameters, and finally the typical n bond of C6H6 molecule and （HCl）2 form of X-H.-.n bond complexes have been studied, composites and compare alkyne to aromatic hydrocarbon two n bond with a hydrogen halide formed by the difference in the nature of hydrogen bonding.The results demonstrated that C2H2 （HX）2 ,with increasing halogen atomic number, from HF to HI,the bond length have all interaction present in the overall decreasing trend, corresponding X stronger than C2H2 （HCl）2 complex. increasing,however, the binding energy of complex and X-H-n π. interaction weakened; C6H6（HCl）2 complex interaction wasstronger than C2H2＂＇＂ （HCl）2 complex.