3-羟基哒嗪二聚体氢键结构和性质的理论研究  

Theoretical Study on the Hydrogen Bonding Structures and Properties of 3-Hydroxy-Pyridazine

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,四川遂宁629000

出　　处：《西南大学学报（自然科学版）》2010年第3期59-63,共5页Journal of Southwest University(Natural Science Edition)

基　　金：四川省教育厅自然科学基金资助项目(08ZC017)

摘　　要：运用密度泛函理论B3LYP方法和6-311+G*基函数研究3-羟基哒嗪氢键二聚体,构型优化和频率计算得到了4个稳定的异构体.经基组重叠误差和零点振动能校正后,最稳定的3-羟基哒嗪氢键二聚体的相互作用能为-71.139 kJ/mol.振动光谱分析表明二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,3-羟基哒嗪氢键二聚体的形成是一个放热过程,形成的最稳定氢键二聚体是自发的.The hydrogen bonding structures and properties of 3-hydroxy-pyridazine were investigated using density functional theory B3LYP method and 6-311＋G ^＊ basis set, and four stable isomers were obtained by the optimized geometries and frequency calculation. After basis set superposition error and zero-point vibration energy correction, the most stable dimer was found to have strong hydrogen bonding interaction with -71. 139 kJ/mol. Vibration spectrum analysis showed that the dimers had typical red-shift hydrogen bond. Thermodynamic analysis indicated that the formation of hydrogen bonding dimers was an exothermic and spontaneous process for the most stable hydrogen bonding dimers at 298.15 K and standard pressure.

关 键 词：3-羟基哒嗪 二聚体 氢键 密度泛函理论 

分 类 号：O561.1[理学—原子与分子物理] O621.1[理学—物理]