Isonicotinato zinc(II) complex [Zn(C6H4NO2)2(H2O)4] has been synthesized by hydrothermal method and characterized by elemental analysis, electronic-spectra and thermogravimetric analysis. Density functional theory (DFT) method calculations of the structure, atomic charges distribution, electronic spectra, natural population analysis and the thermodynamic properties at different temperatures have been performed. The calculated results show the electronic transitions are mainly derived from the contribution of pi--pi* bands and the decomposition of the title compound should firstly occur at the bond of Zn-O, then at the bond of Zn-N, which agrees very well with the experimental data.
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