B_3N_3H_6与HF、HCl和H_2O形成的氢键和双氢键

Dihydrogen Bonds and Traditional H-Bonds of B_3N_3H_6 with HF,HCl or H_2O

运用量子化学从头算方法分别研究B3N3H6与HF、HCl和H2O分子间形成的双氢键B—H…H—X与传统氢键N—H…X与X—H…X(X=F,Cl,O).结果表明,双氢键作用使B—H和H—X键长增大,伸缩振动频率红移;而传统氢键的作用使N—H和H—X键长增大,频率红移.电子密度拓扑性质分析表明,这些相互作用具有氢键的基本特征.自然键轨道分析表明,超共轭和重杂化理论可以解释这些双氢键和氢键的形成机制.

The dihydrogen bonds BIH…HIX and traditional H-bonds N-H…X and X-H…X （ X = F, Cl,O） between B3N3H6 and each of HF, HCl or H2O were theoretically studied by use of the ab initio quantum meehanics method （MP2）. We found that the action of the dihydrogen bond made the BH and HX bonds red-shifted, and that the formation of the traditional H-bonds made the NH and HX bonds red-shifted. The topological properties of the complexes show that these intermolecular interactions were indeed H-bonds. The natural bond orbital analysis shows that these H-bonds can be interpreted by the theory of hypercon jugation and rehybridization.