| 西红花酸二甲酯电子吸收光谱与热力学性质的理论研究 |
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| 引用本文： | 聂汉,李权,赵可清.西红花酸二甲酯电子吸收光谱与热力学性质的理论研究[J].有机化学,2012,32(1):121-126. |
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| 作者姓名： | 聂汉 李权 赵可清 |
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| 作者单位： | 四川师范大学化学与材料科学学院 “先进功能材料”四川省高校重点实验室 成都610068 |
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| 基金项目： | 国家自然科学基金，四川省科技计划，四川师范人学科研基金 |
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| 摘 要： | 使用密度泛函理论B3LYP方法,对西红花酸二甲酯的结构、电子吸收光谱、热力学性质进行理论计算研究,并基于Tomasi的极化统一场模型(PCM)讨论溶剂效应.结果显示,溶剂对西红花酸二甲酯的前线分子轨道特征几乎无影响,溶剂作用使该分子的最大吸收波长红移约42 nm,红移程度与溶剂极性无关.西红花酸二甲酯分子的气态热力学性质与温度的关系式分别为:Cm p=189.782+0.925T,S m=457.503+1.366T,H m=1164.899+0.195T+4.671×10-4T2,Gm=1164.899-0.263T-8.989×10-4T2.298 K时,西红花酸二甲酯分子的气态标准摩尔生成焓和标准摩尔生成自由能分别为-1180.67和-733.23 kJ·mol-1.
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| 关 键 词： | 西红花酸二甲酯 热力学性质 吸收光谱 前线分子轨道 密度泛函理论 |
Theoretical Studies on Electronic Absorption Spectra and Thermodynamic Properties of Crocetin Dimethyl Ester |
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| Nie,Han
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Li,Quan
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Zhao,Keqing.Theoretical Studies on Electronic Absorption Spectra and Thermodynamic Properties of Crocetin Dimethyl Ester[J].Chinese Journal of Organic Chemistry,2012,32(1):121-126. |
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| Authors: | Nie Han Li Quan Zhao Keqing |
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| Institution: | Nie,Han Li,Quan Zhao,Keqing(Key Laboratory of Advanced Functional Materials,Sichuan Province Higher Education System,College of Chemistry and Material Science,Sichuan Normal University,Chengdu 610068) |
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| Abstract: | The structures,electronic absorption spectra and thermodynamic properties of crocetin dimethyl ester were calculated by using the density functional theory B3LYP method.Then polarized continuum models of tomasi(PCM) have been used to discuss solvent effects.The computational results showed that solvents have no influence on frontier molecular orbital features of crocetin dimethyl ester and solvents action made the maximum absorption wavelength red-shifted about 42 nm.The relationship formulas between temperature and the gaseous thermodynamic properties of crocetin dimethyl ester are as follows: Cm p=189.782+0.925T,S m=457.503+1.366T,H m=1164.899+0.195T+4.671×10-4T2,Gm =1164.899-0.263T-8.989×10-4T2.The standard molar formed enthalpy and free energy of crocetin dimethyl ester molecular are respec-tively-1180.67 and-733.23 kJ·mol-1 at 298.15 K. |
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| Keywords: | crocetin dimethyl ester thermodynamic property absorption spectrum frontier molecular orbital density func-tional theory |
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