A B3LYP and MP2(full) theoretical investigation into explosive sensitivity upon the formation of the molecule-cation interaction between the nitro group of RNO2 (RÂ =Â -CH3, -NH2, -OCH3) and Na+, Mg2+ or Al3+

► The strength of trigger bond is enhanced upon the formation of complex. ► The explosive sensitivity is reduced upon the formation of complex. ► The ΔBDEs correlate well with the molecule-cation interaction energy. ► The electron density shifts toward the trigger bond upon the formation of complex.