Spectroscopy of 4,4′-azopyridine by density functional theory and surface-enhanced Raman scattering

Zhiping Zhuang; Jianbo Cheng; Xu Wang; Yongyi Yin; Guanghui Chen; Bing Zhao; Hongxing Zhang; Gang Zhang

doi:10.1016/j.molstruc.2006.01.037

Spectroscopy of 4,4′-azopyridine by density functional theory and surface-enhanced Raman scattering

Zhiping Zhuang, Jianbo Cheng, Xu Wang, Yongyi Yin, Guanghui Chen, Bing Zhao, Hongxing Zhang, Gang Zhang

Materials Science and Engineering

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

13 Scopus citations

Abstract

The molecular geometry and vibrational frequencies of 4,4′-azopyridine (AZPY) were calculated using the density functional theory (DFT) methods. Fourier transform infrared (FTIR), fourier transform Raman (FT-Raman) and near-infrared surface-enhanced Raman scattering (NIR-SERS) spectra of AZPY on the silver foil substrate have been recorded. On the basis of the computed results, FTIR, FT-Raman and NIR-SERS bands were assigned. It is shown that the calculated and observed frequencies are in good agreement with each other for FTIR and FT-Raman spectra. Surface selection rules derived from the electromagnetic enhancement model were employed to infer the orientations of AZPY on the silver foil substrate surface.

Original language	English (US)
Pages (from-to)	77-82
Number of pages	6
Journal	Journal of Molecular Structure
Volume	794
Issue number	1-3
DOIs	https://doi.org/10.1016/j.molstruc.2006.01.037
State	Published - Aug 7 2006

All Science Journal Classification (ASJC) codes

Analytical Chemistry
Spectroscopy
Organic Chemistry
Inorganic Chemistry

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10.1016/j.molstruc.2006.01.037

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@article{dc841ac292c04c8ebe4b734c477e5c8f,

title = "Spectroscopy of 4,4′-azopyridine by density functional theory and surface-enhanced Raman scattering",

abstract = "The molecular geometry and vibrational frequencies of 4,4′-azopyridine (AZPY) were calculated using the density functional theory (DFT) methods. Fourier transform infrared (FTIR), fourier transform Raman (FT-Raman) and near-infrared surface-enhanced Raman scattering (NIR-SERS) spectra of AZPY on the silver foil substrate have been recorded. On the basis of the computed results, FTIR, FT-Raman and NIR-SERS bands were assigned. It is shown that the calculated and observed frequencies are in good agreement with each other for FTIR and FT-Raman spectra. Surface selection rules derived from the electromagnetic enhancement model were employed to infer the orientations of AZPY on the silver foil substrate surface.",

author = "Zhiping Zhuang and Jianbo Cheng and Xu Wang and Yongyi Yin and Guanghui Chen and Bing Zhao and Hongxing Zhang and Gang Zhang",

note = "Funding Information: The Research was supported by the National Natural Science Foundation (20375014, 20473029, 20573041) of PR China, Program for Changjiang Scholars and Innovative Research Team in University (PCSIRT), Program for New Century Excellent Talents in University (NCET), by the Scientific Research Foundation for the Returned Overseas Chinese Scholars, State Education Ministry and the Innovative Scholars of Jilin University (2004CX035).",

year = "2006",

month = aug,

day = "7",

doi = "10.1016/j.molstruc.2006.01.037",

language = "English (US)",

volume = "794",

pages = "77--82",

journal = "Journal of Molecular Structure",

issn = "0022-2860",

publisher = "Elsevier B.V.",

number = "1-3",

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TY - JOUR

T1 - Spectroscopy of 4,4′-azopyridine by density functional theory and surface-enhanced Raman scattering

AU - Zhuang, Zhiping

AU - Cheng, Jianbo

AU - Wang, Xu

AU - Yin, Yongyi

AU - Chen, Guanghui

AU - Zhao, Bing

AU - Zhang, Hongxing

AU - Zhang, Gang

N1 - Funding Information: The Research was supported by the National Natural Science Foundation (20375014, 20473029, 20573041) of PR China, Program for Changjiang Scholars and Innovative Research Team in University (PCSIRT), Program for New Century Excellent Talents in University (NCET), by the Scientific Research Foundation for the Returned Overseas Chinese Scholars, State Education Ministry and the Innovative Scholars of Jilin University (2004CX035).

PY - 2006/8/7

Y1 - 2006/8/7

N2 - The molecular geometry and vibrational frequencies of 4,4′-azopyridine (AZPY) were calculated using the density functional theory (DFT) methods. Fourier transform infrared (FTIR), fourier transform Raman (FT-Raman) and near-infrared surface-enhanced Raman scattering (NIR-SERS) spectra of AZPY on the silver foil substrate have been recorded. On the basis of the computed results, FTIR, FT-Raman and NIR-SERS bands were assigned. It is shown that the calculated and observed frequencies are in good agreement with each other for FTIR and FT-Raman spectra. Surface selection rules derived from the electromagnetic enhancement model were employed to infer the orientations of AZPY on the silver foil substrate surface.

AB - The molecular geometry and vibrational frequencies of 4,4′-azopyridine (AZPY) were calculated using the density functional theory (DFT) methods. Fourier transform infrared (FTIR), fourier transform Raman (FT-Raman) and near-infrared surface-enhanced Raman scattering (NIR-SERS) spectra of AZPY on the silver foil substrate have been recorded. On the basis of the computed results, FTIR, FT-Raman and NIR-SERS bands were assigned. It is shown that the calculated and observed frequencies are in good agreement with each other for FTIR and FT-Raman spectra. Surface selection rules derived from the electromagnetic enhancement model were employed to infer the orientations of AZPY on the silver foil substrate surface.

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DO - 10.1016/j.molstruc.2006.01.037

M3 - Article

AN - SCOPUS:33746806825

SN - 0022-2860

VL - 794

SP - 77

EP - 82

JO - Journal of Molecular Structure

JF - Journal of Molecular Structure

IS - 1-3

ER -

Spectroscopy of 4,4′-azopyridine by density functional theory and surface-enhanced Raman scattering

Abstract

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