| (E)-2-[2-(2-硝基苯基)乙烯基]-8-乙酰氧基喹啉的结构、光谱及热力学性质 |
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| 引用本文： | 陈自然,喻春梅,李为民.(E)-2-[2-(2-硝基苯基)乙烯基]-8-乙酰氧基喹啉的结构、光谱及热力学性质[J].四川职业技术学院学报,2012,22(4):155-158. |
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| 作者姓名： | 陈自然 喻春梅 李为民 |
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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重点项目，四川职业技术学院自然科学重点项目 |
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| 摘 要： | 使用密度泛函理论(DFT)和含时密度泛函理论TD-B3LYP方法,在B3LYP/6-311++G**水平上对(E)-2-2-(2-硝基苯基)乙烯基]-8-乙酰氧基喹啉的分子结构、分子振动频率、电子吸收光谱及热力学性质进行理论研究.计算结果表明,标题化合物分子为E型反式非平面结构.分子在气相时的最低能量跃迁峰位于418nm处,对应S0→S1的电子跃迁,溶剂作用使其红移22—29nm,其红移程度随溶剂极性增强而增大.最强吸收峰位于289nm处,对应S0到S10的电子跃迁.在298.15K、标准大气压下,标题化合物分子的标准摩尔生成焓和标准摩尔生成自由能分别为-281.39和7.14kJ.mol-1.
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| 关 键 词： | 乙酰氧基喹啉 电子吸收光谱 热力学性质 量子化学计算 |
Structure,Spectroscopic and Thermodynamic Properties of (E)-2-[2-(2-nitrophenyl) vinyl]-8-acetoxy Quinoline |
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| CHEN Ziran,YU Chunmei,LI Weimin.Structure,Spectroscopic and Thermodynamic Properties of (E)-2-[2-(2-nitrophenyl) vinyl]-8-acetoxy Quinoline[J].Journal of Sichuan Vocational and Technical College,2012,22(4):155-158. |
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| Authors: | CHEN Ziran YU Chunmei LI Weimin |
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| Institution: | (Sichuan Vocational and Technical College,Suining Sichuan 629000) |
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| Abstract: | With the methods of DFT and TD-B3LYP,on the level of B3LYP/6-311++G**(e)-2-2-(2-n itrophenyl) vinyl]-8-acetoxy quinoline vibration frequency,electronic absorption spectra and molecular structure,thermodynamic properties are examined.Examination shows that,the compound molecules e-type shows non-planar structure.Molecules in the gas phase transition peak reaches at 418 NM in the lowest energy.The corresponding electron leaps to S0 S1.Its redshift increases to 22-29 NM,with the increase of solvent polarity.T he strongest absorption peaks are located at 289nm,corresponding to S0 to S10 electronic transitions.At 298.15 k standard atmospheric pressure,standard molar formation enthalpy and standard molar free energy of formation of the mentioned compound molecular are-281.39 and 7.14 kJ.mol-1. |
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| Keywords: | Acetoxy Quinoline Electronic Absorption Spectra and Thermodynamic Properties Quantum Chemical Calculations |
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