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

doi:10.1016/j.cplett.2005.02.036

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

Materials Science and Engineering

Research output: Contribution to journal › Article › peer-review

13 Scopus citations

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	https://doi.org/10.1016/j.cplett.2005.02.036
State	Published - Apr 12 2005

All Science Journal Classification (ASJC) codes

General Physics and Astronomy
Physical and Theoretical Chemistry

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10.1016/j.cplett.2005.02.036

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

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.",

author = "Jianbo Cheng and Xiaoling Li and Wei Song and Weiqing Xu and Bing Zhao and Gang Zhang",

note = "Funding Information: The Research Was Supported by the National Natural Science Foundation (Grant Nos. 20173019, 20273022, 20375014, 20473029) of PR China, Program for Changjiang Scholars and Innovative Research Team in University (PCSIRT), Program for New Century Excellent Talents in University (NCET) and the Innovative Scholars of Jilin University (2004CX035). ",

year = "2005",

month = apr,

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doi = "10.1016/j.cplett.2005.02.036",

language = "English (US)",

volume = "405",

pages = "344--351",

journal = "Chemical Physics Letters",

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publisher = "Elsevier B.V.",

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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

N1 - Funding Information: The Research Was Supported by the National Natural Science Foundation (Grant Nos. 20173019, 20273022, 20375014, 20473029) of PR China, Program for Changjiang Scholars and Innovative Research Team in University (PCSIRT), Program for New Century Excellent Talents in University (NCET) and the Innovative Scholars of Jilin University (2004CX035).

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

SN - 0009-2614

VL - 405

SP - 344

EP - 351

JO - Chemical Physics Letters

JF - Chemical Physics Letters

IS - 4-6

ER -

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

Abstract

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