乙炔中的π键与卤化氢相互作用的理论研究

A Study on the π Bond of C_2H_2 and HX(X=F,Cl,Br,I) Interaction

采用从头计算理论,对C2H2中的π键与HX(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.对复合物几何结构进行了优化,计算各体系的结合能和BSSE,并对计算结果在几何结构、电荷分布及静电势和能量上进行分析.研究结果表明,C2H2…HX(X=F,Cl,Br,I)复合物体系随着卤素原子序数的递增,键长等参数都出现了周期性增加,复合物的结合能在整体上呈现减小的总趋势,与之对应的X-H…π相互作用减弱.

Applying ab initio theoretical studies on the complex of C2H2 and HX,which formed by X-H…π bond. They optimized the complexes, then, calculated the BSSE and the binding energy of different systems, analysis the calculation results in the geometry, charge distribution, electrostatic potential and bond energy. The results demonstrated that C2 H2 … HX （ X = F, C1, Br, I ）, with increasing halogen atomic number, from HF to HI, the bond length have all increasing, however, the binding energy of complex and X-H…π interaction present in the overall decreasing trend.