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Synthesis, Characterization and Quantum Chemical Study of Azide and Isonicotinato Metal Compounds

Author: LiChunLei
Tutor: JianFangFang
School: Qingdao University of Science and Technology
Course: Analytical Chemistry
Keywords: azide isonicotinato crystal structure quantum chemical calculation
CLC: O641.4
Type: Master's thesis
Year: 2005
Downloads: 317
Quote: 2
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Abstract


A series of mononucleus azide compounds have been synthesized by hydrothermal method. Five compounds of [Mn（N3）2（bipy）2], [Zn（N3）2（bipy）2]·H2O、 [Cd（N3）2（bipy）2](bipy=2,2’-bipyridin, [Mn（N3）2（phen）2] （ phen=1,10-phenanthroline） and [Ag（N3）（C4H6N2）2-H2O] have been obtained and characterized by elemental analysis, IR ,UV spectra and X-ray single crystal diffraction. Thermal stability and electrochemical property of the compounds also have been studied.A series of compounds bridged by azide group have been synthesized by hydrothermal method. Two compounds of [Cu2（N3）2（PPh3）4] and [Zn（N3）（PyCOO）]n have been obtained and synthesized by elemental analysis, IR spectra and X-ray single crystal diffraction. Thermal stability property of the compounds also have been studied.A series of isonicotinato compounds have been synthesized by hydrothermal method. Two single crystals of [Zn（C6H4NO2）2（H2O）4] and [Cd（C6H4NO2）2（H2O）4] have been obtained. Two compounds have been characterized by elemental analysis, IR, UV spectra and X-ray single crystal diffraction. Thermal stability and electrochemical property of the compounds also have been studied.The quantum chemical calculations have been performed on isonicotinato compounds . DFT calculations with a hybrid functional B3LYP （Becke’s three parameter hybrid functional using the LYP correlation functional） at basis set LANL2DZ by the Berny method were performed with the Gaussian98 software

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CLC: > Mathematical sciences and chemical > Chemistry > Physical Chemistry ( theoretical chemistry ),chemical physics > Structural Chemistry > Complex chemistry ( coordination chemistry )
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