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《Journal of Chengdu University(Natural Science Edition)》 2015-01
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Theoretic Calculation on Structures and Spectra of Prenylated Dihydroflavonone and Chalcone

QI Wensheng;SUN Junmei;LI Hongmei;WANG Haifeng;School of Bioengineering,Chengdu University;College of Chemistry and Materials Science,Sichuan Normal University;  
The structures and electronic absorption spectra of Prenylated Flavonoids and Chalcone are calculated by the Density Functional Theory( DFT) B3 LYP method with 6-311G( d,p) basis set. The polarized continuum models of tomasi( PCM) have been used to discuss the solvent effects. The computational results show that the solvents have little influence on the frontier molecular orbital features of Prenylated Flavonoids and Chalcone. The solvents action makes the maximum absorption wavelength red-shift about 5 ~ 6 nm and 13 ~ 15 nm respectively. The red-shift is independent of the solvent polarity.
【CateGory Index】: O622.4
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