摘要
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 formation of dihydrogen bonds B H…H--C and traditional H-bonds N…F between B3N3H6 and HxCF4-x （x=1-3） is theoretically studied, using the density functional theory, and it is found that upon the formation of the dihydrogen bonds the BH bonds are red-shifted and the CH bonds are blue-shifts and that the formation of the traditional H-bonds make the NH bonds red-shifted. An analysis of the topological properties of the complexes shows that these intermolecular interactions are indeed H-bonds. Natural bond orbital analysis shows that these H-bonds can be interpreted with the theory of inter- and intra-molecular hyperconjugation and rehybridization.
出处
《西南大学学报（自然科学版）》
CAS
CSCD
北大核心
2009年第1期55-59,共5页
Journal of Southwest University(Natural Science Edition)
关键词
双氢键
蓝移氢键
分子内与分子间超共轭
重杂化
dihydrogen bond
blue-shifted H-bond
inter- and intra-molecular hyperconjugation
rehybridization
