[Quantum chemistry study on fluorescence spectra of three flavonoid compounds].
A theoretical study on three flavonoid compounds by semi-empirical method is presented in the present paper. Their geometric configurations were optimized by the semi-empirical method RHF/PM3. For all the optimal configurations, there is no imaginary frequency in vibrational analyses. On this basis, the electronic spectra were calculated by CIS method. All the calculated results are basically consistent with experimental values.
Su
Yu
Y
Teaching and Research Group of Chemistry, Northern Sichuan Medical College, Nanchong, China.
Liao
Xian-wei
XW
Liu
Shan
S
Deng
Jia-li
JL
D005419:Flavonoids / Q000737:chemistry*; D005453:Fluorescence; D015394:Molecular Structure; D011789:Quantum Theory; D013057:Spectrum Analysis; D013816:Thermodynamics
D005419:Flavonoids