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

Research output: Contribution to journalArticle

10 Citations (Scopus)

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
StatePublished - Apr 12 2005

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Vibrational spectroscopy
Styrene
Density functional theory
Raman scattering
Fourier transforms
benzene
Raman spectra
density functional theory
spectroscopy
Infrared radiation
Vibrational spectra
Substrates
Silver
Isomers
isomers
silver
electromagnetism
augmentation

All Science Journal Classification (ASJC) codes

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

Cite this

Cheng, Jianbo ; Li, Xiaoling ; Song, Wei ; Xu, Weiqing ; Zhao, Bing ; Zhang, Gang. / Vibrational spectroscopy and density functional theory study on 1,4-bis[2-(4-pyridyl) ethenyl]-benzene. In: Chemical Physics Letters. 2005 ; Vol. 405, No. 4-6. pp. 344-351.
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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.",
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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 journalArticle

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

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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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