Fig. 5. : electronic distributions for megazol (7) and compound 8 [5-(1-methyl-5-nitro-1H-imidazol-2-yl)-4H-1,2,4-triazol-3-amine]. Red indicates an electron-rich highest occupied molecular orbital (HOMO) [or lowest unoccupied molecular orbital (LUMO)] region, while blue indicates an electron-poor region. Semi-empirical calculations were performed using the MOPAC2009 software package (OpenMOPAC.net) with the semiempirical PM3 method and full geometric optimisation. The ejection fraction routine was used for the minimum search.