摘要
在B3LYP/6-311++G(3df,2p)理论水平,计算研究C_5H_5COO-H…X(X=H_2O,HC(OH,CH_3COCH_3,NH_3,CH_2NH和HCN)氢键体系.获得氢键复合物稳定结构、氢键相互作用能、振动频率、热力学性质等.计算结果表明,C_6H_5 COO-H…X体系存在较强的(O—H…O与O—H…N红移氢键.C_6H_5COO—H…X氢键复合物气态分子的自发形成过程温度不同,C_6H_5COOH…NH_3和C_6H_5COOH…CH_2NH体系在室温下能自发进行,其余二聚体要在低温下才能自发进行.
The H-bonding dimers ofC6H5COO-H…Xwere studied using density functional theory (DFT) at B3LYP/6-311++G(3df,2p) level. The stable structure, interaction energy, vibration fre- quency and thermodynamic properties ofC6H5COO-H…X H-bonding dimers had been obtained. The results showed that strong O-H… O and O-H…N red-shift hydrogen-bond existed inC6H5COOH…X -bonding dimers. The spontaneous forming processes of different C6H5COO-H…X H-bonding di- mers in gas state needed different temperatures. The spontaneous forming processes ofC6H5COOH…X NH3 and C6H5COOH…XCH2NH could be aroused at room temperature; but others needed low tempera- tures.
出处
《原子与分子物理学报》
CAS
CSCD
北大核心
2011年第6期982-988,共7页
Journal of Atomic and Molecular Physics
基金
四川省科技支撑计划项目(2010GZ0131)
四川省教育厅自然科学基金项目(10ZC080)