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

作　　者：徐友辉[1] 陶果[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：《内江师范学院学报》2009年第10期40-43,共4页Journal of Neijiang Normal University

基　　金：四川省教育厅自然科学基金资助项目(NO:08ZC017和07ZD043)

摘　　要：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.

关 键 词：羟基哒嗪 结构 光谱 热力学性质 密度泛函理论 

分 类 号：O621.24[理学—有机化学]