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

Bera, Anupam and Concina, Bruno and Schindler, Baptiste and Renois, Gina Predelus and Karras, Gabriel and Compagnon, Isabelle and Bhattacharya, Atanu and Lepine, Franck (2018) Collision induced dissociation of positive ions of dimethylnitramine, a model system for nitramine energetic molecules. In: INTERNATIONAL JOURNAL OF MASS SPECTROMETRY, 431 . pp. 15-21.

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Abstract

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. (C) 2018 Elsevier B.V. All rights reserved.

Item Type:	Journal Article
Publication:	INTERNATIONAL JOURNAL OF MASS SPECTROMETRY
Publisher:	ELSEVIER SCIENCE BV
Additional Information:	Copy right for this article belong to ELSEVIER SCIENCE BV, PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS
Keywords:	Mass spectrometry; Nitramine energetic molecules; Collision induced dissociation; Electrospray ionization; Hydrated complex; Dimethylnitramine
Department/Centre:	Division of Chemical Sciences > Inorganic & Physical Chemistry
Date Deposited:	12 Sep 2018 15:17
Last Modified:	12 Sep 2018 15:17
URI:	http://eprints.iisc.ac.in/id/eprint/60664

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