B3N3H6与HF、 HCl和H2O形成的氢键和双氢键

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.

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

The dihydrogen bonds B—H…H—X 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 mechanics 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.