Theory study on 1,5-Diaminotetrazole
This paper studied the on the properties of 1,5-Diaminotetrazole (DAT) such as thermally stable,the ligand for coordination etc.Three different thermal decomposition routes of DAT have being investigated by density function theory.Firstly,the most stable DAT molecular geometry was obtained at the B3LYP/6-311G(d,p) level,which was proved to be the suitable basis set after comparing with the existing experimental data.Secondly,bond orders and stabilization energies were performed to find the bonds that easy to break.Then,we calculated the energy of all the reactants,transition states and products.Finally,the rate constants were calculated by the microcanonical variational transition state theory (μVT).The results show that two routes are changing upon the advancement of the reaction.The progress starts with the thermal decomposition of the imino form and results in evolution of hydrogen azide.An increase of the temperature leads to another pathway involving corresponding amino forms,which decompose with elimination of nitrogen.
density function theory(DFT) DAT thermal decomposition rate constant
Li, Huarong Shu, Yuanjie Xiong, Ying Yin, Ming
Institute of Chemical Materials, China Academy of Engineering Physics, Mianyang 621900, China
国际会议
南京
英文
574-582
2012-05-13（万方平台首次上网日期，不代表论文的发表时间）