Azo Triadimefon (ZTO) Synthesis Of Complexes, The Thermodynamic Decomposition Mechanism And Quantum Chemistry

New high nitrogen content materials own a large number of-N-N-and-C-N-bonds, while possess large positive heats of formation on them. The low percentage of hydrogen and carbon in these compounds allows a good oxygen balance to achieve easily and produces more number of moles of gaseous products per gram.We have synthesized ATO、ZTO、[K(ZTO)H2O]x ZTO(phen)H2O Zn(ZTO)(phen)36H2O. Cu(ZTO)(phen)36H2O, Cu(ZTO)2、Zn(ZTO)2Co(ZTO)(phen)36H2O、Co(ZTO)2and obtained the crystal tructures of [K(ZTO)H2O]co、 ZTO(phen)H2O、Zn(ZTO)(phen)36H2O compounds, which were analyzed by Four-circle X-ray diffractometer.Under non-isothermal conditions, the above eight compounds thermal behaviors were studied by DSC and TG/DTG methods. We take the Ozawa method、Kissinger method、 Integral method and Differential method to calculate the kinetic parameters and thermal decomposition mechanism of [K(ZTO)H2O]co、ZTO(phen) H2O、Zn(ZTO)(phen)36H2O、 Cu(ZTO)(phen)36H2O、Cu(ZTO)2, Zn(ZTO)2, Co(ZTO)(phen)36H2O and Co(ZTO)2compounds in the thermal decomposition process.With quantum chemical calculation, we have carried out geometric configuration、natural atomic charge、natural bond orbital、Uv-Visible spectroscopy、HOMO-LUMO analysis and electrostatic potential of [K(ZTO)U2O]co、ZTO(phen) H2O and GZTOH2O compounds.We have constructed eleven kinds of deratives, which take ZTO as mother and nitro group、amino group and nitramino as substituent group, and calculated geometry optimization natural bond orbital、natural atomic charges、electrostatic potential and HOMO-LUMO analysis, thus provided the theoretical guidance to the molecular design of azo-triazole compounds.