Interaction of TATB with Cu and Cu+1. A DFT study

TÜRKER B. L.

DEFENCE TECHNOLOGY, cilt.15, sa.1, ss.27-37, 2019 (SCI-Expanded) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 15 Sayı: 1
  • Basım Tarihi: 2019
  • Doi Numarası: 10.1016/j.dt.2018.05.001
  • Dergi Adı: DEFENCE TECHNOLOGY
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Sayfa Sayıları: ss.27-37
  • Orta Doğu Teknik Üniversitesi Adresli: Evet

Özet

Symmetric triaminotrinitrobenzene known as TATB decomposes in contact with some heavy metals, such as copper. Presently, TATB and some of its important tautomers are subjected to B3LYP/6-31G(d,p) level of treatment. Some molecular orbital energies have been obtained and compared. Then, interaction of these species with Cu and Cu+ are investigated. Although TATB has been found to be affected little by either Cu or Cu+, undergoing only some bond length changes and/or distortions, the resonance-assisted tautomers having one to three aci groups decompose by the influence of Cu atom. In each case, only one N-OH bond rupture occurs. (c) 2018 Published by Elsevier Ltd. This is an open access article under the CC BY-NC-ND license (http://creativecommons.org/licenses/by-nc-nd/4.0/).