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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U2 - 10.1016/j.molstruc.2006.01.037
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 -