5-硝基-1-氢-四唑衍生物热分解机理的从头算分子动力学模拟及密度泛函理论研究

The thermal decomposition mechanisms of 5-Nitro-1-Hydrogen-tetrazole: ab initio molecular dynamics and density function theory study

应用从头算分子动力学模拟方法以及密度泛函理论对 5 硝基 1 氢 四唑衍生物的热解机理进行了研究 .报道了三条相关的反应途径 ,包括直接开环途径和质子转移途径 .其中N1-N2 键断裂直接开环的机理与文献报道一致 .而涉及质子转移的反应途径则是一个新的发现 .另一条关于C5-N4 键断裂直接开环的途径由于能垒较高 。

Using ab initio molecular dynamics, the authors studied the thermal decomposition of 5-Nitro-1-Hydrogen-tetrazole, to demonstrate the ways in which the main product of nitrogen is released during the reaction. Three reaction channels concerned with direct ring rupture and proton transfer are uncovered. The one of N 1-N 2 bond broken ring rupture agrees with the result reported before. The one dealing with proton transfer shows a new feature during the thermal decomposition. The other one of C 5-N 4 bond broken ring rupture channel has a much higher activation barrier than the former two and therefore it occurs less often than those two.