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作 者:CHENG Jian-bo XUE Wei-qing ZHAO Bing ZHANG Gang GONG Bao-an
机构地区:[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
出 处:《Chemical Research in Chinese Universities》2006年第1期90-93,共4页高等学校化学研究(英文版)
基 金:SupportedbytheNationalNaturalScienceFoundationofChina(Nos.20375014,20473029and20573041),ProgramforChangjiangScholarsandInnovativeResearchTeaminChineseUniversities,ProgramforNewCenturyExcellentTalentsinChineseUni-versitiesandtheInnovativeScholarsofJilinUniversity(No.2004CX035).
摘 要: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 di- hydrate 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.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 di- hydrate 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.
关 键 词:4MPY DIHYDRATE Vibrational spectra DFT Molecular structure
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