Investigation on vibrational spectra and structures of 4-mercaptopyridine monomer and its dihydrate

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

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Abstract

The optimized molecular structures and vibrational frequencies of 4-mercaptopyridine (4MPY) monomer and its dihydrate were studied by means of the density functional theory (DFT), viz. B3LYP method with the 6-311 + + G (d, p) basis set. On the basis of the calculations, the assignments of the vibrational spectra of the monomer and the dihydrate were performed, and so were investigated the changes in the structure and the vibrational spectrum of the dihydrate as well as the intermolecular force resulting in the formation of the dihydrate. The calculated results show that each of the water molecule planes is vertical to the pyridine ring plane in the dihydrate that is formed via the H-bonds between 4MPY and water molecules. Furthermore, the structure and the vibrational spectrum of 4MPY can be considerably affected by the water molecules.

Original languageEnglish (US)
Pages (from-to)90-93
Number of pages4
JournalChemical Research in Chinese Universities
Volume22
Issue number1
DOIs
StatePublished - Jan 2006

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All Science Journal Classification (ASJC) codes

  • Chemistry(all)

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