Theoretical study of a series of 4,4'-azo-1H-1,2,4-triazol-5-one based nitrogen-rich salts as potential energetic compounds.

ABSTRACT: Density function theory has been employed to systemically study 4,4'-azo-1H-1,2,4-triazol-5-one (ZTO) and its six nitrogen-rich salts at two different calculated levels (B3LYP/6-31G(d,p) and B3PW91/6-31G(d,p)). Their optimized geometries, electronic structures and molecular electrostatic potentials were further studied. Based on the two computed methods, the results of the optimized geometries show that the calculated structure of each compound adopted at the two different levels are rather similar except salt 7 with some differences. The values of the energy gaps indicate that compound 3 has the highest reactivity among salts 2-7. The crystal densities were corrected using the Politzer approach based on these two optimized levels. The density values with slight deviation indicate t

SUBMITTER: Cao W 

PROVIDER: S-EPMC9081749 | biostudies-literature | 2018 Jun

REPOSITORIES: biostudies-literature