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Chemical Research in Chinese Universities ›› 2006, Vol. 22 ›› Issue (1): 90-93.

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Investigation on Vibrational Spectra and Structures of 4-Mercaptopyridine Monomer and Its Dihydrate

CHENG Jian-bo1,2, XUE Wei-qing1, ZHAO Bing1, ZHANG Gang3, GONG Bao-an2   

  1. 1. Key Laboratory for Supramolecular Structure and Material of Ministry of Education, Jilin University, Changchun 130012, P. R. China;
    2. Science and Engineering College of Chemistry and Biology, Yantai University, Yantai 264005, P. R. China;
    3. State Key Laboratory of Theoretical and Computational Chemistry, Jilin University, Changchun 130023, P. R. China
  • Received:2005-02-02 Online:2006-02-24 Published:2011-08-06
  • Supported by:

    Supported by the National Natural Science Foundation of China(Nos. 20375014, 20473029 and 20573041), Program for Changjiang Scholars and Innovative Research Team in Chinese Universities, Program for New Century Excellent Talents in Chinese Universities and the Innovative Scholars of Jilin University(No.2004CX035).

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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 consi-derably affected by the water molecules.

Key words: 4MPY, Dihydrate, Vibrational spectra, DFT, Molecular structure