Effect of magnesium on FOX-7+TNAZ composite - A DFT treatise-Reference-Cited by-同舟云学术

Effect of magnesium on FOX-7+TNAZ composite - A DFT treatise

Published:2024-04-17 Issue: Volume: Page:267-282
ISSN:2581-9003
Container-title:Earthline Journal of Chemical Sciences
language:en
Short-container-title:EJCS

Author:

Türker Lemi¹

Affiliation:

1. Department of Chemistry, Middle East Technical University, Üniversiteler, Eskişehir Yolu No: 1, 06800 Çankaya/Ankara, Turkey

Abstract

In the present computational study, the 1:1 binary composite of FOX-7 and TNAZ system and the effect of magnesium on it have been investigated within the constraints of density functional theory at the level of B3LYP/6-31++G(d,p). The composites with and without magnesium are found to be electronically stable. Thermo chemically they have exothermic heat of formation and favorable free energy of formation values. The data reveal the striking effect of Mg such that narrowing of the frontier molecular orbitals occurs which should cause the increased sensitivity to impact stimulus. Some geometrical, quantum chemical and spectral data also have been harvested and discussed.

Publisher

Earthline Publishers

Reference55 articles.

1. Agrawal, J.P. (2010). High energy materials (1st ed.), Weinheim: Wiley-VCH. https://doi.org/10.1002/9783527628803

2. Politzer, P., & Murray, J.S. (2003). Energetic materials, Part 1 (1st ed.), Amsterdam: Elsevier.

3. Lochert, I.J. (2001). FOX-7 - A new insensitive explosive FOX-7. DSTO Aeronautical and Maritime Research Laboratory Australia, AR-012-065, November 2001.

4. Latypov, N.V., Bergman, J., Langlet, A., Wellmar, U., & Bemm, U. (1998). Synthesis and reactions of 1,1-diamino-2,2-dinitroethylene. Tetrahedron, 54, 11525-11536. https://doi.org/10.1016/S0040-4020(98)00673-5

5. Bemm, U., & Östmark, H. (1998). 1,1-Diamino-2,2-dinitroethylene: A novel energetic material with infinite layers in two dimensions. Acta Crystallogr., C 54, 1997-1999. https://doi.org/10.1107/S0108270198007987