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

TÜRKER B. L.

DEFENCE TECHNOLOGY, cilt.14, sa.3, ss.179-187, 2018 (SCI-Expanded) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 14 Sayı: 3
  • Basım Tarihi: 2018
  • Doi Numarası: 10.1016/j.dt.2017.11.009
  • Dergi Adı: DEFENCE TECHNOLOGY
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Sayfa Sayıları: ss.179-187
  • Orta Doğu Teknik Üniversitesi Adresli: Evet

Özet

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.