Reaction of CO3? • with trinitrotoluene (TNT) in CO2 plasma: Experimental and theoretical study on the formation of [TNT + O]? • and its fragmentation pathways

It has previously been demonstrated that 2,4,6-trinitrotoluene (TNT) exhibits characteristic reactivity with negative reactant ions generated in air or O2 during atmospheric-pressure chemical ionization (APCI). For instance, the reaction products were TNT? • (m/z 227) for O2? •, [TNT?H•]? 226) NO3?, and [TNT ? OH•]? 210) NO•]? 197) O3? •. In this work, reactions of TNT atmospheric pressure CO2 plasma examined. + O]? 243) was found as major ion addition to O 226), O2H•]? 210), 213), NO2•]? 197). Because CO3? detected only plasma, it concluded formed by TNT. To elucidate structure tandem mass spectrometry analysis performed fragmentation pathways examined density functional theory. proposed methyl group migrates flexibly ring afford observed fragment anions. terminal product C7H3O4? 151), ? orbital electrons are most delocalized forming four carbonyl (CO) bonds an exo cyclic methylene (CCH2) group.