Collision induced dissociation of positive ions of dimethylnitramine, a model system for nitramine energetic molecules

A. Bera (1) , B. Concina (2) , B. Schindler (2) , G. P. Renois (2) , G. Karras (2) , I. Compagnon (2, 3) , A. Bhattacharya (1) , F. Lepine (2)

1 IISc Bangalore - Indian Institute of Science [Bangalore]
2 ILM - Institut Lumière Matière [Villeurbanne]
3 IUF - Institut universitaire de France

Positive ions of dimethylnitramine (DMNA), a model system for nitramine energetic molecules, have been produced in the gas phase by electrospray ionization. Protonated dimethylnitramine ion [DMNA+H]⁺ and its hydrated complex [2DMNA+H₂O+2H]²⁺ have been investigated by both low energy collision induced dissociation (CID) and ab initio MP2 level of theory. Ion structure has been calculated. Fragments have been experimentally determined and dissociation mechanisms have been elucidated. Interestingly, the favored fragmentation pathways depend on the local environment of the ion: the hydrated complex primarily loses NO via nitro nitrite isomerization, while only OH elimination is observed in the case of protonated DMNA.

Mots clés: Dimethylnitramine; Hydrated complex; Electrospray ionization; Collision induced dissociation; Nitramine energetic molecules; Mass spectrometry

Domaines: Chimie; Physique [physics]; Sciences de l'ingénieur [physics]

A. Bera, B. Concina, B. Schindler, G. P. Renois, G. Karras, et al.. Collision induced dissociation of positive ions of dimethylnitramine, a model system for nitramine energetic molecules. International Journal of Mass Spectrometry, 2018, 431, pp.15-21. ⟨10.1016/j.ijms.2018.05.018⟩. ⟨hal-02287441⟩