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
VL - 405
SP - 344
EP - 351
JO - Chemical Physics Letters
JF - Chemical Physics Letters
SN - 0009-2614
IS - 4-6
ER -