1. Key Laboratory for Supramolecular Structure and Material of Ministry of Education, Changchun 130023, China 2. Science and Engineering College of Chemistry and Biology, Yantai University, Yantai 264005, China 3. State Key Laboratory of Theoretical and Computational Chemistry, Changchun 130023, China
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.
程建波1，2,徐蔚青1,赵冰1*,张刚３,宫宝安２ . 密度泛函理论研究4-巯基吡啶及其二聚体的结构与振动光谱[J]. 光谱学与光谱分析, 2006, 26(05): 854-857.
CHENG Jian-bo1, 2,XU Wei-qing1,ZHAO Bing1*, ZHANG Gang3,GONG Bao-an2 . Study on Vibrational Spectra and Structure of 4-Mercaptopyridine Monomer and Dimer Using Density Functional Theory. SPECTROSCOPY AND SPECTRAL ANALYSIS, 2006, 26(05): 854-857.
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