Organic compounds containing nitrogen currently known as energetic compounds. In recent years, the functionalization of carbon derivatives has attracted the attention of many researchers. Pure graphite due to its plate or flake structure is chemically neutral and has very low reactivity. Only in some cases, the reactive compounds can be attached to the graphite surface. In this article, the functionalization of graphite by nitro derivatives of diazonium salts was performed with the aim of increasing the energy content of these compounds. To prepare diazonium salts, the reactions of 2-nitroaniline, 4-nitroaniline and 2,4-dinitroaniline with isoamyl nitrite were used in thermal and microwave conditions. Functionalization of these compounds was confirmed using Fourier transform infrared spectroscopy (FT-IR) and X-ray diffraction pattern (XRD). To follow-up the reaction mechanism, the 2,2-diphenyl-1-picyrylhydrazyl (DPPH) free radical was added to the reaction medium. The proposed mechanisms for functionalization of graphite by diazonium salts were analyzed.