3-羟基哒嗪和4-羟基哒嗪结构光谱及热力学性质

On the Structural Spectrum and Thermodynamic Properties of 3-Hydroxypyridazine and 4-Hydroxypyridazine

采用Gaussian03计算程序在B3LYP/6-311+G*水平对3-羟基哒嗪和4-羟基哒嗪这两种同分异构体进行结构优化和频率、热力学性质计算,得到它们的红外光谱和不同温度下的热力学性质.结果显示:3-羟基哒嗪和4-羟基哒嗪分子几乎都呈平面构型,具有Cs对称性;它们的热容、熵、焓等热力学性质与温度之间存在着很好的函数关系式.

By applying Gaussian03 computational procedure, treatments of structural optimization and calculation of frequency and thermodynamic properties were conducted over the two isomers, 3-hydroxypyridazine and 4-hydroxypyridazine at B3LYP/6-311＋G ＊ level, and by means of which, their respective IR spectrum and thermodynamic properties under different temperatures were obtained. The result shows that the molecules of 3-hydroxypyridazine and 4-hydroxypyridazine take, almost without exception, the shape of plane configuration and are of C, symmetry. There exists a very good mathematical relation between their thermodynamic properties（like the heat capacity, entropy and enthalpy） and the temperature.