Effect of magnesium on FOX-7 and its tautomers-A DFT treatment


TÜRKER B. L.

DEFENCE TECHNOLOGY, vol.14, no.3, pp.179-187, 2018 (Peer-Reviewed Journal) identifier identifier

  • Publication Type: Article / Article
  • Volume: 14 Issue: 3
  • Publication Date: 2018
  • Doi Number: 10.1016/j.dt.2017.11.009
  • Journal Name: DEFENCE TECHNOLOGY
  • Journal Indexes: Science Citation Index Expanded, Scopus
  • Page Numbers: pp.179-187

Abstract

FOX-7 and its cisoid and transoid 1,5-tautomers as well as magnesium composites of all have been investigated quantum chemically within the restrictions of density functional theory (B3LYP/6-311++G(d,p)). Certain physico-chemical and quantum chemical properties, energies, stabilities, calculated IR and UV-VIS spectra are discussed. The influence of magnesium atom is investigated. It has been found that in FOX-7 composites the magnesium is not a silent ingredient, but interacts with the organic constituents. (C) 2017 Published by Elsevier Ltd.