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

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.