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运用量子化学从头算方法研究了B3N3H6与氟代甲烷HxCF4-x(x=1～3)之间形成的双氢键B—H…H—C和传统氢键N—H…F.结果表明,双氢键作用使BH键长增大与伸缩振动频率红移,以及使CH键长减短与频率蓝移;而传统氢键的作用使NH键长增大与频率红移.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分子内与分子间超共轭和重杂化理论可以解释这些氢键的形成机制.
The double hydrogen bond B-H ... H-C and the traditional hydrogen bond N-H ... F formed between B3N3H6 and the fluorinated methane HxCF4-x (x = 1 ~ 3) were studied by ab initio quantum chemistry method. The effect of double hydrogen bond on BH bond length and stretching vibration frequency is red shifted, and the CH bond length is shortened and the frequency is blue-shifted. However, the effect of traditional hydrogen bond increases NH bond length and frequency redshift. Topological Properties of Electron Density The analysis shows that these interactions have the basic characteristics of hydrogen bonding.However, the natural bond orbital analysis shows that the intramolecular and intermolecular superconjugation and hyper-hybridization theory can explain the formation mechanism of these hydrogen bonds.