A polyene chain of canthaxanthin investigated by temperature-dependent resonance Raman spectra and density functional theory (DFT) calculations  

作　　者：陈元正 李硕 周密 里佐威 孙成林 

机构地区：[1]College of Physics, Jilin University [2]State Key Laboratory of Superhard Materials, Jilin University

出　　处：《Chinese Physics B》2013年第8期369-374,共6页中国物理B（英文版）

基　　金：supported by the National Natural Science Foundation of China(Grant Nos.10974067 and 11104107);the Program of Jilin Province Science and Technology Department,China(Grant Nos.20090534 and 20101508);the China Postdoctoral Science Foundation,China(Grant No.20110491320)

摘　　要：We report on a temperature-dependent resonance Raman spectral characterization of the polyene chain of canthax- anthin. It is observed that all vibrational intensities of the polyene chain are inversely proportional to temperature, which is analyzed by the resonance Raman effect and the coherent weakly damped electron/lattice vibrations. The increase in intensity of the CC overtone/combination relative to the fundamental with temperature decreasing is detected and discussed in terms of electron/phonon coupling and the activation energy Uop. Moreover, the polyene chain studies using the density functional theory B3LYP/6-31 G＊ level reveal a prominent peak at 1525 cm-1 consisting of two closely spaced modes that are both dominated by C=C stretching coordinates of the polyene chain.We report on a temperature-dependent resonance Raman spectral characterization of the polyene chain of canthax- anthin. It is observed that all vibrational intensities of the polyene chain are inversely proportional to temperature, which is analyzed by the resonance Raman effect and the coherent weakly damped electron/lattice vibrations. The increase in intensity of the CC overtone/combination relative to the fundamental with temperature decreasing is detected and discussed in terms of electron/phonon coupling and the activation energy Uop. Moreover, the polyene chain studies using the density functional theory B3LYP/6-31 G＊ level reveal a prominent peak at 1525 cm-1 consisting of two closely spaced modes that are both dominated by C=C stretching coordinates of the polyene chain.

关 键 词：CANTHAXANTHIN density functional theory polyene chain Raman spectra 

分 类 号：O433[机械工程—光学工程]