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Vibrational spectroscopy and density functional theory study on 1,4-bis[2-(4-pyridyl) ethenyl]-benzene
- Source :
-
Chemical Physics Letters . Apr2005, Vol. 405 Issue 4-6, p344-351. 8p. - Publication Year :
- 2005
-
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]
- Subjects :
- *SPECTRUM analysis
*DENSITY functionals
*VINYL polymers
*AROMATIC compounds
Subjects
Details
- Language :
- English
- ISSN :
- 00092614
- Volume :
- 405
- Issue :
- 4-6
- Database :
- Academic Search Index
- Journal :
- Chemical Physics Letters
- Publication Type :
- Academic Journal
- Accession number :
- 17624099
- Full Text :
- https://doi.org/10.1016/j.cplett.2005.02.036