SIOC English
有机化学
高级检索

有机化学 >

2012 , Vol. 32 >Issue 01: 121 - 126

DOI: https://doi.org/10.6023/cjoc1107052

研究论文

西红花酸二甲酯电子吸收光谱与热力学性质的理论研究

  • 聂汉 ,
  • 李权 ,
  • 赵可清
展开
  • 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

收稿日期: 2011-07-05

  修回日期: 2011-09-01

  网络出版日期: 2011-09-19

基金资助

国家自然科学基金(No. 50973076)、四川省科技计划(No. 2010JY0041)和四川师范大学科研基金(Nos. 09ZDL03, 025156)资助项目.

收起

Theoretical Studies on Electronic Absorption Spectra and Thermodynamic Properties of Crocetin Dimethyl Ester

  • NIE Han ,
  • LI Quan ,
  • ZHAO Ke-Qing
Expand
  • Key Laboratory of Advanced Functional Materials, Sichuan Province Higher Education System, College of Chemistry and Material Science, Sichuan Normal University, Chengdu 610068

Received date: 2011-07-05

  Revised date: 2011-09-01

  Online published: 2011-09-19

Supported by

Project supported by the National Natural Science Foundation of China (No. 50973076), the Science and Technology Program of Sichuan Province (No. 2010JY0041), and the Scientific Reaserch Foundation of Sichuan Normal University (Nos. 09ZDL03, 025156).

Fold

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: CmpΘ ＝189.782+0.925T, SmΘ ＝457.503+1.366T, HmΘ ＝1164.899+0.195T+4.671×10-4T2,GmΘ ＝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.

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

本文引用格式

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(01) : 121 -126 . DOI: 10.6023/cjoc1107052

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: CmpΘ ＝189.782+0.925T, SmΘ ＝457.503+1.366T, HmΘ ＝1164.899+0.195T+4.671×10-4T2, GmΘ ＝1164.899－0.263T－8.989×10-4T2. The standard molar formed enthalpy and free energy of crocetin dimethyl ester molecular are respectively －1180.67 and －733.23 kJ·mol-1 at 298.15 K.

Key words： crocetin dimethyl ester; thermodynamic property; absorption spectrum; frontier molecular orbital; density functional theory

参考文献

[1] Fang, Z. K.; Wang, J. X. Nat. Prod. Res. Dev. 2007, 19, 280 (in Chinese). (方志凯, 王建新, 天然产物研究与开发, 2007, 19, 280.)

[2] Li, N.; Lin, G.; Chiou, G. C. Y.; Min, Z. D. J. Chin. Pharm. Univ. 1999, 30, 108 (in Chinese). (李娜, 林鸽, Geroge C. Y. Chiou, 闵知大, 中国药科大学学报, 1999, 30, 108.)

[3] Zhang, H.; Zhang, X. S.; Yan, F.; Zeng, Y. H.; Chen, F.; Wei, M. Chem. Res. Appl. 2000, 12, 487 (in Chinese). (张宏, 张新申, 颜钫, 曾宇红, 陈放, 魏明, 化学研究与应用, 2000, 12, 487.)

[4] Zhang, H.; Zhang, J. G.; Zhang, L.; Yan, F.; Chen, F. Chem. Res. Appl. 2009, 21, 794 (in Chinese).(张宏, 张俊国, 张伶, 颜钫, 陈放, 化学研究与应用, 2009, 21, 794.)

[5] Li, W. N.; Qian, Z. Y. Chin. J. New. Drugs 2005, 14, 1165 (in Chinese). (李文娜, 钱之玉, 中国新药杂志, 2005, 14, 1165.)

[6] Zhang, J. G. M.S. Thesis, Sichuan Normal University, Chengdu, 2009, p. 27 (in Chinese). (张俊国, 硕士论文, 四川师范大学, 成都, 2009, p. 27.)

[7] Zhang, J. G.; Zhang, H.; Zhang, L.; Yan, F.; Chen, F. Acta Chim. Sinica 2008, 66, 1451 (in Chinese). (张俊国, 张宏, 张伶, 颜钫, 陈放, 化学学报, 2008, 66, 1451.)

[8] Yang, F.; Xu, B. Y.; Li, Q.; Zhao, K. Q.; Fan, Z. J. J. Atom Mol. Phys. 2010, 27, 605 (in Chinese). (杨帆, 徐布一, 李权, 赵可清, 范志金, 原子与分子物理学报, 2010, 27, 605.)

[9] Liu, F. Y.; Hu, J. D.; Li, Q.; Zhao, K. Q. Chin. J. Org. Chem. 2007, 27, 507 (in Chinese). (刘焕英, 胡兢丹, 李权, 赵可清, 有机化学, 2007, 27, 507.)

[10] Li, X. M.; Zhang, J. P. Acta Phys. Sin. 2010, 59, 7736 (in Chinese). (李雪梅, 张建平, 物理学报, 2010, 59, 7736.)

[11] Wang, X. L. Organic Chemistry, Higher Education Press, Beijing, 2005, p. 4 (in Chinese). (汪小兰, 有机化学, 高等教育出版社, 北京, 2005, p. 4.)

[12] Huang, H. S.; Zhang, T. L.; Zhang, J. G.; Wang, L. Q.; Yang, L.; Qiao, X. J.; Shang, J. Acta Chim. Sinica 2010, 68, 289 (in Chinese). (黄辉胜, 张同来, 张建国, 王丽琼, 杨利, 乔小晶, 尚静, 化学 学报, 2010, 68, 289.)

[13] Fu, X. C.; Shen, W. X.; Yao, T. Y.; Hou, W. H. Physical Chemistry, Higher Education Press, Beijing, 2005 (in Chinese). (傅献彩, 沈文霞, 姚天扬, 侯文华, 物理化学, 高等教育出版 社, 北京, 2005.)
Options
文章导航

/

〈 〉