Thermal decomposition of energetic materials: Part 80. Pyrolysis of 5-nitraminotetrazole salts of group 1 metals and DFT analysis of the volatile MNCO product (M = Li+, Na+, K+, Rb+, Cs+)

Flash pyrolysis of the energetic Group 1 element (Li+, Na+, K+, Rb+, Cs+) salts of mono-anionic and di-anionic 5-nitraminotetrazole (5-NATZ) was conducted by T-jump/FTIR spectroscopy under 1 atm Ar. The mono-anionic salts where M=Na, K, Rb, and Cs produced gaseous phase metal isocyanates, MNCO. The di-anionic salts produced a mixture of volatile metal salts: MNCO, M2CO3, and MCN, whose amounts depended on M. Taking the spectral data for LiNCO from our previous work, the IR spectral trends, structure, and bonding of MNCO were calculated with density functional theory (DFT).