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Chinese Journal of Organic Chemistry >

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

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

Articles

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

  • NIE Han ,
  • LI Quan ,
  • ZHAO Ke-Qing
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  • 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).

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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: 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

Cite this article

NIE Han , LI Quan , ZHAO Ke-Qing . Theoretical Studies on Electronic Absorption Spectra and Thermodynamic Properties of Crocetin Dimethyl Ester[J]. Chinese Journal of Organic Chemistry, 2012 , 32(01) : 121 -126 . DOI: 10.6023/cjoc1107052

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