N,N-二甲基脲二聚体和三聚体的氢键结构  

The hydrogen bonding structures of N,N-dimethylurea dimer and trimer

作　　者：徐友辉[1] 

机构地区：[1]四川职业技术学院建筑与环境工程系,遂宁629000

出　　处：《四川大学学报（自然科学版）》2009年第6期1763-1768,共6页Journal of Sichuan University(Natural Science Edition)

基　　金：四川省教育厅自然科学重点基金(07ZD043)

摘　　要：运用密度泛函理论在B3LYP/6-31++G**理论水平研究N,N-二甲基脲二聚体和三聚体氢键结构.构型优化和频率计算得到3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-48.52和-72.15 kJ/mol.振动分析表明二聚体和三聚体存在典型的红移氢键.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放热过程.Abstract：The hydrogen bonding structures of the N,N-Dimethylurea dimer and trimer have been investigated using density functional theory at B3LYP/6-31++G** level. Three stable structures of the dimer and trimer 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 -48.52 and -72.15 kJ/mol. Vibration analysis show that dimer and trimer have typical red-shift hydrogen bond. In addition, thermal stability indicates that the formation of dimer and trimer at 298.15K and standard pressure is a exothermic process.The hydrogen bonding structures of the N,N-Dimethylurea dimer and trimer have been investigated using density functional theory at B3LYP/6-31++G** level.Three stable structures of the dimer and trimer 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-48.52 and-72.15 kJ/mol.Vibration analysis show that dimer and trimer have typical red-shift hydrogen bond.In addition,thermal stability indicates that the formation of dimer and trimer at 298.15K and standard pressure is a exothermic process.

关 键 词：甲基脲 二聚体 三聚体 氢键结构 structures hydrogen BONDING density functional theory Vibration analysis standard pressure 密度泛函理论 基组重叠误差 interaction 相互作用能 热力学分析 零点振动能 basis set 最稳定 频率计算 理论水平 构型优化 

分 类 号：N55[自然科学总论]