摘要
用5种DFT方法、MP2和HF方法,对甘氨酸和一个水分子之间的相互作用进行了研究,找到了4种稳定结构,均为环状双氢键结构;计算了4种结构的最优化几何参数和结合能,并对结合能进行了基组叠加误差(BSSE)校正.报道了红外光谱、红外强度和振动频率位移.用自洽反应场模型在6-311++g(d,p)基组水平上研究了溶剂效应的影响,结果表明溶剂的极性对络合物的结构以及相对稳定性都有很大影响.
The hydrogen bonding of 1：1 complexes formed between glycine and water molecule has been completely investigated in the present study using HF, MP2 and five density functional theory （DFT） methods. Four reasonable geometries are founded, which are all cyclic double-hydrogen bonded structures. The optimized geometric parameters, interaction energies and the BSSE corrected energies for various isomers are estimated. The infrared spectrum frequencies, IR intensities and the vibrational frequency shifts are reported. Finally the solvent effects on the geometries of the glycine-water complexes have also been investigated using self-consistent reaction-field （SCRF） calculations at the B3LYP/6-31 1＋＋g（d,p） level. The results indicate that the polarity of the solvent has played an important role on the structures and relative stabilities of different isomers.
出处
《临沂师范学院学报》
2009年第3期70-75,共6页
Journal of Linyi Teachers' College
基金
临沂师范学院校级项目(XJS04068)资助
关键词
氢键
甘氨酸
水
密度泛函理论
溶剂效应
hydrogen bonding
glycine
water
density functional theory
solvent effects
