Study on vibrational spectra and structure of 4-mercaptopyridine monomer and dimer using density functional theory

Jian Bo Cheng, Wei Qing Xu, Bing Zhao, Gang Zhang, Bao An Gong

Research output: Contribution to journalArticle

5 Citations (Scopus)

Abstract

The optimized molecular structure and vibrational frequencies of 4-mercaptopyridine monomer and dimer were studied by density functional theory using B3LYP method with the 6-311++G(d, p) basis set On the basis of the calculations, the assignments of vibrational spectra were performed on monomer and dimer, and the change in structure and vibrational spectrum of dimer as well as the intermolecular force of forming dimer were investigated. It was found that the two pyridine ring planes are vertical to each other, and the dimer was formed through H-bonding, which is between the nitrogen on one ring and the hydrogen of SH moieties on another. Furthermore, the structure and vibrational spectrum of the dimer have some changes with respect to those of the monomer.

Original languageEnglish (US)
Pages (from-to)854-857
Number of pages4
JournalGuang Pu Xue Yu Guang Pu Fen Xi/Spectroscopy and Spectral Analysis
Volume26
Issue number5
StatePublished - May 1 2006

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Vibrational spectra
Dimers
vibrational spectra
Density functional theory
monomers
Monomers
dimers
density functional theory
intermolecular forces
rings
Pyridine
Molecular structure
4-thiopyridine
Hydrogen
pyridines
molecular structure
Nitrogen
nitrogen
hydrogen

All Science Journal Classification (ASJC) codes

  • Instrumentation
  • Spectroscopy

Cite this

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abstract = "The optimized molecular structure and vibrational frequencies of 4-mercaptopyridine monomer and dimer were studied by density functional theory using B3LYP method with the 6-311++G(d, p) basis set On the basis of the calculations, the assignments of vibrational spectra were performed on monomer and dimer, and the change in structure and vibrational spectrum of dimer as well as the intermolecular force of forming dimer were investigated. It was found that the two pyridine ring planes are vertical to each other, and the dimer was formed through H-bonding, which is between the nitrogen on one ring and the hydrogen of SH moieties on another. Furthermore, the structure and vibrational spectrum of the dimer have some changes with respect to those of the monomer.",
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Study on vibrational spectra and structure of 4-mercaptopyridine monomer and dimer using density functional theory. / Cheng, Jian Bo; Xu, Wei Qing; Zhao, Bing; Zhang, Gang; Gong, Bao An.

In: Guang Pu Xue Yu Guang Pu Fen Xi/Spectroscopy and Spectral Analysis, Vol. 26, No. 5, 01.05.2006, p. 854-857.

Research output: Contribution to journalArticle

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