Theoretical investigation of nitro derivatives of tetrazole with density functional theory (DFT)

The B3LYP of density function theory (DFT) method was employed to calculate seven nitrotetrazoles. The optimized geometries, IR spectra and thermodynamic properties at 6-31G* level are obtained. Their heats of formation were computed accurately using the designed isodemic and isogyric reactions. The calculated total energies and heats of formation consistently show that C-nitrotetrazoles are more stable than the N-isomers.