1. Vibrational spectroscopy and density functional theory study on 1,4-bis[2-(4-pyridyl) ethenyl]-benzene
- Author
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Cheng, Jianbo, Li, Xiaoling, Song, Wei, Xu, Weiqing, Zhao, Bing, and Zhang, Gang
- Subjects
- *
SPECTRUM analysis , *DENSITY functionals , *VINYL polymers , *AROMATIC compounds - Abstract
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. [Copyright &y& Elsevier]
- Published
- 2005
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