摘要
运用密度泛函理论B3LYP方法和6-311++G**基函数研究了4-羟甲基吡啶二聚体和三聚体氢键结构性质.构型优化和频率计算分别得到4个和2个稳定的二聚体和三聚体氢键异构体.经基组重叠误差和零点振动能校正后,最稳定的二聚体和三聚体的相互作用能分别为-29.017和-61.142 kJ/mol.振动分析表明二聚体和三聚体存在典型的红移型氢键.热力学分析显示,298.15 K和标准压力下,二聚体和三聚体的形成是一个熵减小的非自发放热过程.
The hydrogen bonding structures and properties of the 4-pyridinemethanol dimer and trimer have been investigated using density functional theory （DFT） method and 6-311 ＋ ＋ G ＊ ＊ basis set. Four and two ground states for the dimer and trimer respectively have been obtained by the optimized geometries and frequencies calculation. After basis set superposition error and zero-point vibration energy correction, it is found that the most stable dimer and trimer have strong hydrogen bonding interaction with -29.0174 and -61. 1422 kJ/mol, respectively. Vibration analysis shows that both dimer and trimer have typical red-shift hydrogen bond. In addition, thermal stability indicates that the formation of dimer and trimer at 298.15 K and standard pressure is a non-spontaneous process.
出处
《四川师范大学学报（自然科学版）》
CAS
CSCD
北大核心
2008年第1期110-113,共4页
Journal of Sichuan Normal University（Natural Science）
基金
四川省青年基金
四川省教育厅自然科学重点基金资助项目
