Theoretical study of N(C)-H…H-B multi-dihydrogen bonds

• 来源期刊: 科学通报（英文版）
• 年，卷（期）: 2009,（7）
• 页码范围: 1182-1189
• 页数: 8页
• 语种: 英文
• DOI: 10.1007/s11434-009-0101-y

摘要

The optimized geometries, frequencies and interaction energy corrected with basis set superposition error (BSSE) of the multi-dihydrogen bond complexes C4H4NH…BH4 and CH≡CH…BH4- have been calculated at both the B3LYP/6-311++G** and the MP2/6-311++G** levels. The calculations were performed to study the nature of the N-H…H3-B and C-H……H2-B red shift multi dihydrogen bond in complex C4H4NH…BH4-and CH≡CH…BH4- The BSSE-corrected multidihydrogen bond interaction energy of complex I (C4H4NH…BH4- and complex Ⅱ(CH≡CH…BH4- is-76.62 and -33.79 kJ/mol (MP2/6-311++G**), respectively. From the natural bond orbital (NBO) analysis, we detailedly discussed the orbital interactions, electron density transfers, rehybridizations and the essential of the correlative bond length changes in the two complexes. In addition, solvent effect on the geometric structures, vibration frequencies and interaction energy of the monomer and complexes was studied in detail. It is relevant to the relatively dielectric constants (ε).