Some Tautomers of 5-Nitriminotetrazole - A DFT Study

Abstract

Tetrazole compounds having high-nitrogen content, thermal and kinetic stability are usually desired energetic materials. In the present study, various proton tautomers of 5-nitriminotetrazole, including 1,3-types and others, have been investigated within the constraints of density functional theory at the level of B3LYP/6-31++G(d,p). Some structural, spectral, physico chemical and quantum chemical data have been collected and discussed.