摘要
The geometry and the potential curve of thermal decomposition for 1,1′dimethyl-5,5′-azotetraol (1-DMAT) are calculated by ab initio quantum chemistry method. The structural characteristics and decomposition mechanism are carefully studied. It is found that the terrazzo ring satisfies 4n+2 rule and it is a conjugated π-system for 1-DMAT. The azotetrazol has aromatic characteristic and its thermal decomposition can proceed in two steps: ring opening and separation N2. The activation energies of the two steps are 243.5kJ/mol and 64.01kJ/mol, respectively. The ring opening is the rate-controlling step.
The geometry and the potential curve of thermal decomposition for 1, l＇dimethyl-5, 5＇-azotetraol （1-DMAT） are calculated by ab initio quantum chemistry method. The structural characteristics and decomposition mechanism are carefully studied, It is found that the terrazzo ring satisfies 4n ＋ 2 rule and it is a conjugated π-system for 1-DMAT. The azotetrazol has aromatic characteristic and its thermal decomposition can proceed in two steps： ring opening and separation N2. The activation energies of the two steps are 243.5 kJ/mol and 64.01 kJ/mol, respectively. The ring opening is the rate-controlling step.
基金
Sponsored by National Basic Research Program of China Through the Grant ( 2004CB217802 )
Educational Committee of Beijing(XK114140479)
