| 3-溴-6-甲基哒嗪的结构、光谱和热力学性质 |
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| 引用本文： | 徐友辉.3-溴-6-甲基哒嗪的结构、光谱和热力学性质[J].西昌学院学报(自然科学版),2009,23(3):60-62,64. |
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| 作者姓名： | 徐友辉 |
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| 作者单位： | 四川职业技术学院建筑与环境工程系,四川,遂宁,629000 |
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| 基金项目： | 四川省教育厅自然科学基金资助项目 |
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| 摘 要： | 3-溴-6-甲基哒嗪是一种新近合成的哒嗪重要衍生物,从理论上对其结构、光谱和热力学性质的研究还未见报道。采用Gaussian03计算程序在B3LYP/6-311＋＋G^＊＊水平对3-溴-6-甲基哒嗪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以及热容、熵、焓等热力学性质与温度之间的函数关系式,有助于哒嗪类化合物的合成及其它性质研究。
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| 关 键 词： | 3-溴-6-甲基哒嗪 结构 光谱 热力学性质 密度泛函理论 |
The Conformation, Spectroscopy and Thermodynamic Properties of the 3-bromo-6-methyl Pyridoxine |
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| XU You-hui.The Conformation, Spectroscopy and Thermodynamic Properties of the 3-bromo-6-methyl Pyridoxine[J].Journal of Xichang College,2009,23(3):60-62,64. |
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| Authors: | XU You-hui |
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| Institution: | XU You-hui (Department of Architectural and Environmental Engineering, Sichuan Vocational and Technical College, Suining, Sichuan 629000) |
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| Abstract: | The 3-bromo-6-methyl pyridoxine is a new derivative of the pyridoxine, and there is no report on the research of the conformation, spectrum and thermodynamic properties. Using the Gaussian03 computational procedures in the B3LYP/6-311 ＋＋ G^＊＊ level to optimize and calculate the frequency and the thermodynamic properties, we get their infrared spectroscopy, heat capacity, entropy, enthalpy and other relationship function between the thermodynamic properties and the temperature. It is helpful to synthesis the Pyridoxine compounds and to research other characteristics. |
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| Keywords: | 3-bromo-6-methyl pyridoxine Conformation Spectroscopy Thermodynamic properties Density functional theory |
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