A B3LYP and MP2(full) theoretical investigation into explosive sensitivity upon the formation of the intermolecular hydrogen-bonding interaction between the nitro group of RNO2 (RÂ =Â -CH3, -NH2, -OCH3) and HF, HCl or HBr

► The strength of the weak X-NO2 (X = C, N, O) bond (trigger bond) is predicted. ► Intermolecular H-bond formation reduces explosive sensitivity. ► Increased bond dissociation energy in the trigger bond leads to change in explosive sensitivity.