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对乙硼烷与HX形成的二氢键复合物的结构特征及本质进行探讨。在MP2/6-311++G(3d,3p)水平优化、频率验证所得复合物的分子结构,通过分子间距离及H…H间的拓扑参数,确认B_2H_6与卤化氢形成二氢键复合物。在MP2/6-311++G (3d,3p)水平校正BSSE后的结合能在-7.0124 kJ/mol～-4.6652 kJ/mol之间。用对称匹配微扰理论(SAPT)分解结合能,结果静电作用是B_2H_6与HX形成二氢键复合物的必要条件和重要的推动力,但又并不完全是静电所致,总之,静电、诱导、色散等作用对二氢键的形成都是重要的。
The structural characteristics and nature of the dihydrogen bond complexes formed by diborane and HX are discussed. The molecular structure of the resulting complex was verified by frequency optimization at MP2 / 6-311 ++ G (3d, 3p) level and the formation of a dihydrogen bond complex between B_2H_6 and hydrogen halide through the intermolecular distance and topological parameters between H ... H . The binding energy of BSSE after MP2 / 6-311 ++ G (3d, 3p) level calibration was between -7.0124 kJ / mol and -4.6652 kJ / mol. The symmetry matching perturbation theory (SAPT) is used to decompose the binding energy. As a result, the electrostatic interaction is a necessary condition and an important driving force for the formation of the dihydrogen bond complex between B_2H_6 and HX, but it is not entirely electrostatic. In short, , Dispersion and other effects on the formation of two hydrogen bonds are important.