Abstract
The molecular geometry and vibrational frequencies of trans-1,2-bis(4-pyridyl)-ethylene (t-BPE) in the ground state were calculated using density functional theory (DFT) methods with 6-31++G(2d,p) basis set. The optimized geometric bond lengths and bond angles are obtained by DFT employing the hybrid of Beckes nonlocal three-parameter exchange and correlation functional and Lee-Yang-Parr correlation functional (B3LYP). Fourier transform Infrared (FTIR), Fourier transform Raman (FT-Raman) and near-infrared surface-enhanced Raman scattering (NIR-SERS) spectra of t-BPE on the silver foil substrate were recorded. All FTIR, FT-Raman and NIR-SERS band were assigned on the basis of the B3LYP/6-31++G(2d,p) method. The vibrational frequencies obtained by DFT(B3LYP) are in good agreement with observed results. Surface selection rules derived from the electromagnetic enhancement model were employed to infer the orientations of t-BPE on the silver foil substrate surface.
| Original language | English (US) |
|---|---|
| Pages (from-to) | 306-312 |
| Number of pages | 7 |
| Journal | Vibrational Spectroscopy |
| Volume | 43 |
| Issue number | 2 |
| DOIs | |
| State | Published - Mar 11 2007 |
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All Science Journal Classification (ASJC) codes
- Spectroscopy
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Density functional theory calculation of vibrational spectroscopy of trans-1,2-bis(4-pyridyl)-ethylene. / Zhuang, Zhiping; Cheng, Jianbo; Jia, Huiying; Zeng, Jianbo; Han, Xiaoxia; Zhao, Bing; Zhang, Hongxing; Zhang, Gang; Zhao, Wei.
In: Vibrational Spectroscopy, Vol. 43, No. 2, 11.03.2007, p. 306-312.Research output: Contribution to journal › Article
TY - JOUR
T1 - Density functional theory calculation of vibrational spectroscopy of trans-1,2-bis(4-pyridyl)-ethylene
AU - Zhuang, Zhiping
AU - Cheng, Jianbo
AU - Jia, Huiying
AU - Zeng, Jianbo
AU - Han, Xiaoxia
AU - Zhao, Bing
AU - Zhang, Hongxing
AU - Zhang, Gang
AU - Zhao, Wei
PY - 2007/3/11
Y1 - 2007/3/11
N2 - The molecular geometry and vibrational frequencies of trans-1,2-bis(4-pyridyl)-ethylene (t-BPE) in the ground state were calculated using density functional theory (DFT) methods with 6-31++G(2d,p) basis set. The optimized geometric bond lengths and bond angles are obtained by DFT employing the hybrid of Beckes nonlocal three-parameter exchange and correlation functional and Lee-Yang-Parr correlation functional (B3LYP). Fourier transform Infrared (FTIR), Fourier transform Raman (FT-Raman) and near-infrared surface-enhanced Raman scattering (NIR-SERS) spectra of t-BPE on the silver foil substrate were recorded. All FTIR, FT-Raman and NIR-SERS band were assigned on the basis of the B3LYP/6-31++G(2d,p) method. The vibrational frequencies obtained by DFT(B3LYP) are in good agreement with observed results. Surface selection rules derived from the electromagnetic enhancement model were employed to infer the orientations of t-BPE on the silver foil substrate surface.
AB - The molecular geometry and vibrational frequencies of trans-1,2-bis(4-pyridyl)-ethylene (t-BPE) in the ground state were calculated using density functional theory (DFT) methods with 6-31++G(2d,p) basis set. The optimized geometric bond lengths and bond angles are obtained by DFT employing the hybrid of Beckes nonlocal three-parameter exchange and correlation functional and Lee-Yang-Parr correlation functional (B3LYP). Fourier transform Infrared (FTIR), Fourier transform Raman (FT-Raman) and near-infrared surface-enhanced Raman scattering (NIR-SERS) spectra of t-BPE on the silver foil substrate were recorded. All FTIR, FT-Raman and NIR-SERS band were assigned on the basis of the B3LYP/6-31++G(2d,p) method. The vibrational frequencies obtained by DFT(B3LYP) are in good agreement with observed results. Surface selection rules derived from the electromagnetic enhancement model were employed to infer the orientations of t-BPE on the silver foil substrate surface.
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U2 - 10.1016/j.vibspec.2006.03.009
DO - 10.1016/j.vibspec.2006.03.009
M3 - Article
AN - SCOPUS:33846853951
VL - 43
SP - 306
EP - 312
JO - Vibrational Spectroscopy
JF - Vibrational Spectroscopy
SN - 0924-2031
IS - 2
ER -