【摘要】 采用密度泛函理论在B3LYP/6-311++G^**水平上研究乙二醇在气相中分别与乙腈、丙酮、四氢呋喃、水、乙二醇形成氢键二聚体的结构性质,根据PCM（polarized continuum model）极化统一场模型讨论氢键溶剂效应.结果表明,五种氢键二聚体分子中的氢键属于红移氢键,溶剂使氢键二聚体分子的偶极矩变大,并对OH振动频率的影响不大.更多还原

【Abstract】 The hydrogen bond structures and properties of dimers formed by ethylene glycol,respectively,with acetonitrile,acetone,tetrahydrofuran and water in the gas phase were studied at B3LYP/6-311 + + G^**level using density functional theory,and the hydrogen bond solvent effect was discussed based on the unified field model of PCM polarization. The results showed that the hydrogen bonds in five hydrogen bonded dimers belong to red shift ones,and the solvents make the larger dipole moment of the hydrogen bonded dimer molecule,and the effect on the OH vibrational frequency is small.更多还原