| A polyene chain of canthaxanthin investigated by temperature-dependent resonance Raman spectra and density functional theory （DFT） calculations |
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| 引用本文： | 陈元正,李硕,周密,里佐威,孙成林.A polyene chain of canthaxanthin investigated by temperature-dependent resonance Raman spectra and density functional theory （DFT） calculations[J].中国物理 B,2013(8):369-374. |
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| 作者姓名： | 陈元正 李硕 周密 里佐威 孙成林 |
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| 作者单位： | [1]College of Physics, Jilin University, Changchun 130012, China [2]State Key Laboratory of Superhard Materials, Jilin University, Changchun 130012, China |
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| 基金项目： | Project 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）, and the China Postdoctoral Science Foundation, China （Grant No. 20110491320）. |
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| 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.
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| 关 键 词： | 共振拉曼光谱 密度泛函理论 共轭多烯 温度变化 角黄素 DFT 链 计算 |
A polyene chain of canthaxanthin investigated by temperature-dependent resonance Raman spectra and density functional theory （DFT） calculations |
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| Chen Yuan-Zheng,Li Shuo,Zhou Mi,Li Zuo-Wei,and Sun Cheng-Lin.A polyene chain of canthaxanthin investigated by temperature-dependent resonance Raman spectra and density functional theory （DFT） calculations[J].Chinese Physics B,2013(8):369-374. |
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| Authors: | Chen Yuan-Zheng Li Shuo Zhou Mi Li Zuo-Wei and Sun Cheng-Lin |
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| Affiliation: | a) College of Physics, Jilin University, Changchun 130012, China b) State Key Laboratory of Su_perhard Materials, Jilin University, Changchun 130012, China |
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| Abstract: | We report on a temperature-dependent resonance Raman spectral characterization of the polyene chain of canthaxanthin. 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 U op . Moreover, the polyene chain studies using the density functional theory B3LYP/6-31G* 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. |
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| Keywords: | canthaxanthin density functional theory polyene chain Raman spectra |
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