The Thermal Decomposition Mechanism and the Quantum Chemical Calculation of[Mg（H2O）6]（NTO）2·2H2O

[Mg(H2O)6](NTO)2·2H2O Was prepared by adding magnesium carbonate hydroxide to the aqueous solution of 3-nitro-1，2，4-triazol-5-one(NTO)．Its thermal decomposition mechanism was studied by DSC，TG／DTGand IR．The quantum chemical calculation on the title complex as a structure unit with the experimental geometry as atartmg values was carried out at B3LYP level with 6-31G basis set．The results show that the bonds between the coordinate waters and the Mgatom have certain extent covalent character．The net charges on nitrogen atoms of the NTO ring appear to be negative while the nitrogen atom on the nitro group(—NO2)appears to be positive which indicates—NO2 will lost first when the complex is heated to some uniform temperature and this result is in agreement with that of the thermal decomposition experiment．

Estimation of Critical Rate of Temperature Rise for Thermal Explosion of First Order Autocatalytic Decomposition Reaction Systems by Using Non-isothermal DSC

A method of estimating the critical rate of temperature rise for the thermal explosion of first order autocatalytic decomposition reaction systems by using non-isothermal DSC is presented. The information was obtained on the increasing rate of temperature for the first order autocatalytic decomposition of nitrocellulose containing 13.86% nitrogen converting into the thermal explosion.

Thermal Decomposition Kinetics of Lead 2,4,6-Trinitroresorcinate Monohydrate

The non-isothermal decomposition of lead 2,4,6-trinitroresorcinate monohydrate, Pb(TNR)·H\-2O, was investigated by means of TG-DTA, DSC and IR. The thermal decomposition mechanism and the dissociated kinetics were also investigated. The kinetic parameters were obtained from the analysis of the DSC curves by integral and differential methods. The most probable kinetic model function of the dehydration reaction of \{Pb(TNR)·H\-2O\} was suggested by the comparison of the kinetic parameters.