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《Journal of Sichuan Normal University(Natural Science)》 2015-05
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Studies on Spectra and Thermodynamic Properties of Isopentenyl Flavonones Molecules

WANG Haifeng;QI Wensheng;LI Quan;Key Laboratory of Advanced Functional Materials,Sichuan Province Higher Education System,College of Chemistry and Material Science,Sichuan Normal University;Faculty of Biology Industry,Chengdu University;  
Flavanones are a class of natural compounds with high academic value and wide physiological activity. In this paper,the molecular structures,IR spectrum,electronic absorption spectrum and thermodynamic properties of( ±) 4'-hydroxy-6,3',5'-triprenylisoflavonone( 1) and( ±) abyssinone-IV( 2) isopentenyl flavonones molecules were calculated by using the density functional theory B3 LYP method. Then,polarized continuum models of tomasi( PCM) have been used to investigate solvent effects. The computational results showed that the solvent leads to more uniform distribution of the HOMO orbital electron cloud of 1R and the formation of larger π conjugated system while it has no influence on frontier molecular orbital features of 2R and the maximum absorption wavelength. The standard molars formed enthalpy of 1R and 2R molecules are 4 414. 845 and 3 731. 454 kJ ·mol- 1,respectively and the standard molars formed free energy of 1R and 2R molecules are 5 126. 605 and 4 281. 171 kJ ·mol- 1,respectively at 298. 15 K.
【Fund】: 四川省教育厅自然科学重点基金(14ZC0004)
【CateGory Index】: O629
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