A-band structural dynamics of thioanisole by resonance Raman spectroscopy

Authors

  • Ming-Xia Liu,

    1. Department of Chemistry, Zhejiang Sci-Tech University, Hangzhou, P. R. China
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  • Bin-Bin Xie,

    1. Department of Chemistry, Zhejiang Sci-Tech University, Hangzhou, P. R. China
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  • Ming-Juan Li,

  • Yan-Ying Zhao,

  • Ke-Mei Pei,

  • Hui-Gang Wang,

  • Xuming Zheng

    Corresponding author
    1. Key Laboratory of Advanced Textiles Materials and Manufacturing Technology of the Ministry of Education, Zhejiang Sci-Tech University, Hangzhou, P. R. China
    2. Engineering Research Center for Eco-dyeing and Finishing of Textiles of the Ministry of Education, Zhejiang Sci-Tech University, Hangzhou, P. R. China
    • Department of Chemistry, Zhejiang Sci-Tech University, Hangzhou, P. R. China
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Correspondence to: Xuming Zheng, Department of Chemistry, Zhejiang Sci-Tech University, Hangzhou 310018, P. R. China.

E-mail: zxm@zstu.edu.cn

Abstract

The structural dynamics of thioanisole in the S2(ππ*) electronic state that has large oscillator strength was studied by using the resonance Raman spectroscopy. The vibrational assignments were done for thioanisole on the basis of the FT-Raman and FT-IR measurements, the density-functional theory computations and the normal mode analysis. The A- and B-band resonance Raman spectra were obtained in cyclohexane, methanol and acetonitrile, in which ten modes in A’ irreducible representations were observed. The structural dynamics were obtained according to the resonance Raman intensity pattern. The vibroinc-coupling between the S3(πσ*) electronic state that has no oscillator strength and the S2(ππ*) electronic state were revealed. We discuss the correlation between our present structural dynamics and the previous S2(ππ*)/S3(πσ*) conical intersectional dynamics revealed by resonant-enhanced two-photon ionization and the photofragment excitation spectroscopic study. Copyright © 2012 John Wiley & Sons, Ltd.

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