Vibrational spectroscopy and density functional theory study on 1,4-bis[2-(4-pyridyl) ethenyl]-benzene

Jianbo Cheng, Xiaoling Li, Wei Song, Weiqing Xu, Bing Zhao, Gang Zhang

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Abstract

Two single-bond conformational isomers (all-trans and trans-cis) of 1,4-bis[2-(4-pyridyl) ethenyl]-benzene (BPENB) have been studied using density functional theory (DFT) methods. The Fourier transform infrared (FTIR), Fourier transform Raman spectra (FT-Raman) and surface-enhanced Raman scattering (SERS) spectra of BPENB on new Ag substrates at different concentrations have been recorded. All FTIR, FT-Raman and SERS bands were assigned on the basis of the B3LYP/6-31++G(d,p) method. Our calculated vibrational frequencies are in good agreement with experimental wavenumbers. Surface selection rules derived from the electromagnetic enhancement model were employed to infer BPENB orientations on a silver substrate surface at different concentrations.

Original languageEnglish (US)
Pages (from-to)344-351
Number of pages8
JournalChemical Physics Letters
Volume405
Issue number4-6
DOIs
Publication statusPublished - Apr 12 2005

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All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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