Interaction of CL-20 and Zinc – A DFT Treatment

  • Lemi Türker Department of Chemistry, Middle East Technical University, Üniversiteler, Eskişehir Yolu No: 1, 06800 Çankaya/Ankara, Turkey
DOI: https://doi.org/10.34198/ejcs.2219.205215
Keywords: CL-20, HNIW, zinc, reduction, DFT

Abstract

CL-20 or HNIW is a novel, caged-type explosive material having six nitramine groups. In the present study, interaction of CL-20 with zinc atom has been investigated within the constraints of density functional theory at the level of B3LYP/6-31+G(d,p). Zinc, in chemistry is known as a good reducing metal for many functional groups, presently not only reduces one of the nitro groups but also causes cleavage of one of the nitramine bond (from the base ring) and the C-N bond of the cage. The zinc atom acquires some positive charge after all.

Published
2019-08-14
How to Cite
Türker, L. (2019). Interaction of CL-20 and Zinc – A DFT Treatment. Earthline Journal of Chemical Sciences, 2(2), 205-215. https://doi.org/10.34198/ejcs.2219.205215
Issue
Vol 2 No 2 (2019)
Section
Articles


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