Neutral and Charged Nitrophenyl-N-methylnitramines - A DFT Treatment

Abstract

In the present density functional study neutral and positively charged (mono and dication forms) nitrophenyl-N-methylnitramines have been considered within the constraints of the theory and the basis set employed. Depending on the closed and open-shell nature of the systems considered, B3LYP/6-31++G(d,p) and UB3LYP/6-31++G(d,p) level of theories have been adopted, respectively. Some quantum chemical properties of those neutral and cationic systems have been obtained and discussed. The neutral and monocation systems are found to have exothermic heat of formation values and favorable Gibbs free energy of formations at the standard state. All the neutral systems and the monocations, except just one case, are electronically stable. In the ortho monocation case nitramine group decomposes by releasing the nitro moiety. Whereas, all the dication systems considered undergo similar type decomposition. In all the neutral systems, the nitro group of nitramine moiety possesses some minute negative partial charge, but in the monocation systems it has some positive partial charge (decomposed or not). In contrast, the dication forms, release nitramine NO2 moiety which carries positive formal charge.