摘要
采用量子化学方法全优化计算了1-甲基-5-偶氮四唑(1-MAT)和2-甲基-5-偶氮四唑(2-MAT)热分解反应位能曲线,探讨了热稳定性和分解机理。热分解活化能计算值分别为245.9,183.2kJ/mol,静态分子结构和动态分解性质都显示出1-MAT比2-MAT有更好的热稳定性。裂解优先以开环方式发生。
The potential curves of decomposition were calculated fhrongh quantum chemistry method for 1methy15azotetrazol (1MAT) and 2methyl5azotetrazole (2MAT). The activation energies of decomposition are 245.9 kJ/mol and 183.2 kJ/mol respectively. Thermal stability and decomposition mechanism have been studied based on ground and dynamic conditions. The calculated results indicate that the thermal stability of 1MAT is better than that of 2MAT. Decomposition of opening ring is taken precedently.
出处
《火炸药学报》
CAS
CSCD
2003年第1期74-77,共4页
Chinese Journal of Explosives & Propellants
