中国物理B ›› 2013, Vol. 22 ›› Issue (8): 83301-083301.doi: 10.1088/1674-1056/22/8/083301

• ATOMIC AND MOLECULAR PHYSICS • 上一篇    下一篇

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

陈元正a b, 李硕a, 周密a b, 里佐威a, 孙成林a   

  1. a College of Physics, Jilin University, Changchun 130012, China;
    b State Key Laboratory of Superhard Materials, Jilin University, Changchun 130012, China
  • 收稿日期:2012-11-13 修回日期:2013-01-04 出版日期:2013-06-27 发布日期:2013-06-27
  • 基金资助:
    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).

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

Chen Yuan-Zheng (陈元正)a b, Li Shuo (李硕)a, Zhou Mi (周密)a b, Li Zuo-Wei (里佐威)a, Sun Cheng-Lin (孙成林)a   

  1. a College of Physics, Jilin University, Changchun 130012, China;
    b State Key Laboratory of Superhard Materials, Jilin University, Changchun 130012, China
  • Received:2012-11-13 Revised:2013-01-04 Online:2013-06-27 Published:2013-06-27
  • Contact: Sun Cheng-Lin E-mail:chenglin@mail.jlu.edu.cn
  • Supported by:
    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 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 Uop. 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.

关键词: canthaxanthin, density functional theory, polyene chain, Raman spectra

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 Uop. 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.

Key words: canthaxanthin, density functional theory, polyene chain, Raman spectra

中图分类号:  (Raman and Rayleigh spectra (including optical scattering) ?)

  • 33.20.Fb