乙硼烷与HX(X=F，Cl，Br)之间的二氢键  

Dihydrogen bond between B_2H_6 with hydrogen halides

作　　者：刘红[1] 陈燕芹[1] 陈健[1] 杨玉琼[1] 

机构地区：[1]贵州省毕节学院化学系,黄州毕节551700

出　　处：《计算机与应用化学》2008年第11期1405-1408,共4页Computers and Applied Chemistry

基　　金：毕节学院科学研究基金资助项目(20072006).

摘　　要：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 intermolecular complexes of B2H6 with hydrogen halides were examined using ab initio calculations performed at the second-order Meller-Plesset perturbation approximation with the 6-311 ＋ ＋ G （3 d,3p） basis set. Dihydrogen-bonds were formed in complexes of B2H6 with hydrogen halides judged from the geometrical criteria. The calculated binding energies of complexes of B2H6 with hydrogen halides using MP2/6-311 ＋＋ G（3d,3p） methods, corrected by basis-set superposition error（BSSE） are -7. 0124 kJ/mol to -4. 6652 kJ/mol. In an effort to comprehend the underlying basis of this interaction. We have also carried out a rigorous decomposition of the interaction energies using the symmetry adapted perturbational theory （SAPT） method. The results indicate that the electrostatic energies is necessary conditions and an important driving force to complexes of B2H6 with hydrogen halides. The formation of dihydrogen bonds between B2H6 and hydrogen halides is not entirely due to electrostatic energies. Electrostatic energies, induction energies, dispersion energies, and exchange-repulsion energies are all important to the total binding energy.

关 键 词：二氢键 对称性匹配微扰理论(SAPT) B2H6 卤化氢 

分 类 号：O641[理学—物理化学]