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 language | English (US) |
|---|---|
| Pages (from-to) | 344-351 |
| Number of pages | 8 |
| Journal | Chemical Physics Letters |
| Volume | 405 |
| Issue number | 4-6 |
| DOIs | |
| State | Published - 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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Vibrational spectroscopy and density functional theory study on 1,4-bis[2-(4-pyridyl) ethenyl]-benzene. / Cheng, Jianbo; Li, Xiaoling; Song, Wei; Xu, Weiqing; Zhao, Bing; Zhang, Gang.
In: Chemical Physics Letters, Vol. 405, No. 4-6, 12.04.2005, p. 344-351.Research output: Contribution to journal › Article
TY - JOUR
T1 - Vibrational spectroscopy and density functional theory study on 1,4-bis[2-(4-pyridyl) ethenyl]-benzene
AU - Cheng, Jianbo
AU - Li, Xiaoling
AU - Song, Wei
AU - Xu, Weiqing
AU - Zhao, Bing
AU - Zhang, Gang
PY - 2005/4/12
Y1 - 2005/4/12
N2 - 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.
AB - 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.
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U2 - 10.1016/j.cplett.2005.02.036
DO - 10.1016/j.cplett.2005.02.036
M3 - Article
AN - SCOPUS:15944385588
VL - 405
SP - 344
EP - 351
JO - Chemical Physics Letters
JF - Chemical Physics Letters
SN - 0009-2614
IS - 4-6
ER -