Density functional theory calculation of vibrational spectroscopy of trans-1,2-bis(4-pyridyl)-ethylene

Zhiping Zhuang, Jianbo Cheng, Huiying Jia, Jianbo Zeng, Xiaoxia Han, Bing Zhao, Hongxing Zhang, Gang Zhang, Wei Zhao

Research output: Contribution to journalArticle

27 Citations (Scopus)

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 languageEnglish (US)
Pages (from-to)306-312
Number of pages7
JournalVibrational Spectroscopy
Volume43
Issue number2
DOIs
StatePublished - Mar 11 2007

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Vibrational spectroscopy
Density functional theory
Fourier transforms
Infrared radiation
Vibrational spectra
Silver
Metal foil
Raman scattering
Bond length
Substrates
Ground state
Geometry
ethylene

All Science Journal Classification (ASJC) codes

  • Spectroscopy

Cite this

Zhuang, Zhiping ; Cheng, Jianbo ; Jia, Huiying ; Zeng, Jianbo ; Han, Xiaoxia ; Zhao, Bing ; Zhang, Hongxing ; Zhang, Gang ; Zhao, Wei. / Density functional theory calculation of vibrational spectroscopy of trans-1,2-bis(4-pyridyl)-ethylene. In: Vibrational Spectroscopy. 2007 ; Vol. 43, No. 2. pp. 306-312.
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title = "Density functional theory calculation of vibrational spectroscopy of trans-1,2-bis(4-pyridyl)-ethylene",
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.",
author = "Zhiping Zhuang and Jianbo Cheng and Huiying Jia and Jianbo Zeng and Xiaoxia Han and Bing Zhao and Hongxing Zhang and Gang Zhang and Wei Zhao",
year = "2007",
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Zhuang, Z, Cheng, J, Jia, H, Zeng, J, Han, X, Zhao, B, Zhang, H, Zhang, G & Zhao, W 2007, 'Density functional theory calculation of vibrational spectroscopy of trans-1,2-bis(4-pyridyl)-ethylene', Vibrational Spectroscopy, vol. 43, no. 2, pp. 306-312. https://doi.org/10.1016/j.vibspec.2006.03.009

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 journalArticle

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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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