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AIMS simulation study of ultrafast electronically nonadiabatic chemistry of methyl azide and UV-VIS spectroscopic study of azido-based energetic plasticizer bis(1,3-diazido prop-2-yl)malonate

Ghosh, Jayanta and Banerjee, Shaibal and Bhattacharya, Atanu (2017) AIMS simulation study of ultrafast electronically nonadiabatic chemistry of methyl azide and UV-VIS spectroscopic study of azido-based energetic plasticizer bis(1,3-diazido prop-2-yl)malonate. In: CHEMICAL PHYSICS, 494 . pp. 78-89.

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Official URL: http://doi.org/10.1016/j.chemphys.2017.07.008

Abstract

To gain insight into the ultrafast electronically nonadiabatic chemistry of azido-based energetic plasticizer, we have explored the nonadiabatic chemical dynamics of an azido-based model analog molecule, methyl azide (MAz), using ab initio multiple spawning (AIMS) simulation and electronic structure theory calculations. Molecular nitrogen (N-2) is predicted to be the initial product of MAz following its electronic excitation to the S-1 electronically excited state. AIMS-based simulation reveals that electronically excited azido-based molecules undergo extremely fast (approximately in 40 femtoseconds) relaxation to the ground state via the (S-1/S-0) CI conical intersection. Furthermore, this relaxation process involves the N-N bond elongation along with the bending of N-3 moiety. This is the first report on the electronically non-adiabatic chemical dynamics (in ultrafast time domain) of methyl azide. Finally, using ultraviolet-visible (UV-VIS) spectroscopy, we comment on the electronically nonadiabatic chemistry of azido-based energetic plasticizer, bis(1,3-diazido prop-2-yl) malonate. (C) 2017 Elsevier B.V. All rights reserved.

Item Type: Journal Article
Additional Information: copy right for this articles belongs to the ELSEVIER SCIENCE BV, PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS
Department/Centre: Division of Chemical Sciences > Inorganic & Physical Chemistry
Depositing User: Id for Latest eprints
Date Deposited: 09 Sep 2017 04:27
Last Modified: 09 Sep 2017 04:27
URI: http://eprints.iisc.ac.in/id/eprint/57739

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