含能材料2004，Vol.12Issue(3)：158-160,164,4.
[Mg(H2O)6](NTO)2·2H2O的热分解机理及量子化学研究
The Thermal Decomposition Mechanism and the Quantum Chemical Calculation of [Mg(H2O)6](NTO)2·2H2O
摘要
Abstract
[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/DTG and IR. The quantum chemical calculation on the title complex as a structure unit with the experimental geometry as starting values was carried out at B3LYP level with 6-31G basis set. The results show that the bonds between the coordinate waters and the Mg atom 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.关键词
物理化学/3-硝基-1,2,4-三唑-5-酮(NTO)/镁配合物/热分解机理/量子化学研究Key words
physical chemistry/3-nitro-1, 2,4-triazol-5-one (NTO)/magnesium complex/thermal decomposition mechanism/qua.ntum chemical investigation分类
化学化工引用本文复制引用
马海霞,宋纪蓉,徐抗震,胡荣祖,文振翼..[Mg(H2O)6](NTO)2·2H2O的热分解机理及量子化学研究[J].含能材料,2004,12(3):158-160,164,4.基金项目
the National Nature Science Foundation of China (No. 29971025). （No. 29971025）
