中国物理B ›› 2012, Vol. 21 ›› Issue (10): 103101-103101.doi: 10.1088/1674-1056/21/10/103101

• ATOMIC AND MOLECULAR PHYSICS • 上一篇    下一篇

Effects of the structural order of canthaxanthin on the Raman scattering cross section in various solvents: A study by Raman spectroscopy and ab initio calculation

吴楠楠a b, 里佐威b, 刘靖尧c, 欧阳顺利a   

  1. a Key Laboratory of Integrated Exploitation of Bayan Obo Multi-Metal Resources, Inner Mongolia University of Science & Technology, Baotou 014010, China;
    b College of Physics, Jilin University, Changchun 130012, China;
    c Institute of Theoretical Chemistry, State Key Laboratory of Theoretical and Computational Chemistry, Jilin University, Changchun 130023, China
  • 收稿日期:2012-01-27 修回日期:2012-04-24 出版日期:2012-09-01 发布日期:2012-09-01
  • 基金资助:
    Project supported by the National Natural Science Foundation of China (Grant Nos. 11004252 and 10974067) and the National Basic Research Program of China (Grant No. 2012CB722802).

Effects of the structural order of canthaxanthin on the Raman scattering cross section in various solvents: A study by Raman spectroscopy and ab initio calculation

Wu Nan-Nan (吴楠楠)a b, Li Zuo-Wei (里佐威)b, Liu Jing-Yao (刘靖尧)c, Ou Yang Shun-Li (欧阳顺利)a   

  1. a Key Laboratory of Integrated Exploitation of Bayan Obo Multi-Metal Resources, Inner Mongolia University of Science & Technology, Baotou 014010, China;
    b College of Physics, Jilin University, Changchun 130012, China;
    c Institute of Theoretical Chemistry, State Key Laboratory of Theoretical and Computational Chemistry, Jilin University, Changchun 130023, China
  • Received:2012-01-27 Revised:2012-04-24 Online:2012-09-01 Published:2012-09-01
  • Contact: Ou Yang Shun-Li E-mail:ouyang08@mails.jlu.edu.cn
  • Supported by:
    Project supported by the National Natural Science Foundation of China (Grant Nos. 11004252 and 10974067) and the National Basic Research Program of China (Grant No. 2012CB722802).

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摘要： In this work, we measure the Raman scattering cross sections (RSCSs) of the carbon-carbon (CC) stretching vibrational modes of canthaxanthin in benzene, acetone, n-heptane, cyclohexane, and m-xylene. It is found that the absolute RSCS of CC stretching mode of canthaxanthin reaches a value of 10-24 cm2·molecule-1·sr-1 at 8×10-5 M, which is 6 orders of magnitude larger than general RSCS (10-30 cm2·molecule-1·sr-1), and the RSCSs of canthaxanthin in various solvents are very different due to the hydrogen bond. A theoretical interpretation of the magnetic experimental results is given, which is introduced in a qualitative nonlinear model of coherent weakly damped electron-lattice vibration in the structural order of polyene chains. In addition, the optimal structure and the bond length alternation (BLA) parameter of canthaxanthin are calculated using quantum chemistry calculation (at the b3lyp/6-31g (d, p) level of theory). The theoretical calculations are in good agreement with the experimental results. Furthermore, the combination of Raman spectroscopy and the quantum chemistry calculation study would be a quite suitable method of studying the structures and the properties of the π -conjugated systems.

关键词: Raman spectroscopy, the bond length alternation (BLA) parameter, quantum chemistry calculation, canthaxanthin

Abstract: In this work, we measure the Raman scattering cross sections (RSCSs) of the carbon-carbon (CC) stretching vibrational modes of canthaxanthin in benzene, acetone, n-heptane, cyclohexane, and m-xylene. It is found that the absolute RSCS of CC stretching mode of canthaxanthin reaches a value of 10-24 cm2·molecule-1·sr-1 at 8×10-5 M, which is 6 orders of magnitude larger than general RSCS (10-30 cm2·molecule-1·sr-1), and the RSCSs of canthaxanthin in various solvents are very different due to the hydrogen bond. A theoretical interpretation of the magnetic experimental results is given, which is introduced in a qualitative nonlinear model of coherent weakly damped electron-lattice vibration in the structural order of polyene chains. In addition, the optimal structure and the bond length alternation (BLA) parameter of canthaxanthin are calculated using quantum chemistry calculation (at the b3lyp/6-31g (d, p) level of theory). The theoretical calculations are in good agreement with the experimental results. Furthermore, the combination of Raman spectroscopy and the quantum chemistry calculation study would be a quite suitable method of studying the structures and the properties of the π -conjugated systems.

Key words: Raman spectroscopy, the bond length alternation (BLA) parameter, quantum chemistry calculation, canthaxanthin

中图分类号:  (Ab initio calculations)

  • 31.15.A-
31.70.Dk (Environmental and solvent effects) 33.20.Fb (Raman and Rayleigh spectra (including optical scattering) ?)