| 2-苯基-5-（6-哒嗪酮-3-基）-1,3,4-噁二唑的分子结构、光谱及热力学性质的理论研究 |
| |
| 引用本文： | 陶果,徐友辉.2-苯基-5-（6-哒嗪酮-3-基）-1,3,4-噁二唑的分子结构、光谱及热力学性质的理论研究[J].内江师范学院学报,2011,26(6):25-28. |
| |
| 作者姓名： | 陶果 徐友辉 |
| |
| 作者单位： | 1. 四川职业技术学院建筑与环境工程系,四川遂宁,629000
2. 四川职业技术学院应用化学与生物技术研究所,四川遂宁,629000 |
| |
| 基金项目： | 四川省教育厅自然科学基金资助项目(NO:10ZC080) |
| |
| 摘 要： | 在B3LYP/6-31＋G＊水平对2-苯基-5-（6-哒嗪酮-3-基）-1,3,4-噁二唑分子进行几何构型优化和频率的计算,得到红外光谱、拉曼光谱和不同温度下的热力学性质.结果显示：该分子的哒嗪环、噁二唑和苯基环在同一个平面上,整个分子不具有对称性;该分子的气态热容、熵、焓等热力学性质与温度之间存在很好的函数关系式.
|
| 关 键 词： | 2-苯基-5-（6-哒嗪酮-3-基）-1 3 4-噁二唑 光谱 热力学性质 密度泛函理论 |
Theoretic Study of 2-phenyl-5-(6-pyridazinon-3-yl )-1,3,4-oxadiazoles on Its Molecular Structure, Spectrum and Thermodynamic Properties |
| |
| TAO Guo,XU You-hui.Theoretic Study of 2-phenyl-5-(6-pyridazinon-3-yl )-1,3,4-oxadiazoles on Its Molecular Structure, Spectrum and Thermodynamic Properties[J].Journal of Neijiang Teachers College,2011,26(6):25-28. |
| |
| Authors: | TAO Guo XU You-hui |
| |
| Institution: | TAO Guo,XU You-hui(Applied Chemistry & Biotechnology Research Institute,Sichuan Vocational and Technical College,Suining,Sichuan 629000,China) |
| |
| Abstract: | The 2-phenyl-5-(6-pyridazinon-3-yl)-1,3,4-oxadiazoles were subjected to structural optimization and calcula-tion of frequency at B3LYP/6-31+G*level,and their IR spectrum,Raman spectrum and thermodynamic properties under dif-ferent temperatures were thus worked out.The result shows that the molecules of pyridazine ring,oxadiazole and phenyl ring were on the same plane.The molecule as a whole does not have any symmetry.There exists an excellent function relation for-mula between the thermodynamic properties(s... |
| |
| Keywords: | 2-phenyl-5-(6-pyridazinon-3-yl)-1 3 4-oxadiazoles spectrum thermodynamic properties density function-al theory |
| 本文献已被 CNKI 维普 万方数据 等数据库收录！ |
|
