A DFT study on TNGU isomers and aluminized cis-TNGU composites

TÜRKER B. L.

DEFENCE TECHNOLOGY, cilt.14, sa.2, ss.109-118, 2018 (SCI-Expanded) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 14 Sayı: 2
  • Basım Tarihi: 2018
  • Doi Numarası: 10.1016/j.dt.2017.08.001
  • Dergi Adı: DEFENCE TECHNOLOGY
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Sayfa Sayıları: ss.109-118
  • Orta Doğu Teknik Üniversitesi Adresli: Evet

Özet

Cis- and trans-1,3,4,6-tetranitroglycouril (TNGU, Sorguyl) have been considered for density functional treatment at the levels of B3LYP/6-31G(d, p) and B3LYP/cc-PVDZ. Cis-TNGU has been found to be more stable than its trans isomer. Then, mono and dialuminized (cis-TNGU + Al and cis-TNGU + 2Al) have been subjected to theoretical treatment at the level of B3LYP/6-31 + G(d). The spin states of the aluminized cis-TNGU composites have been considered as well. Although, cis-TNGU thorn Al (doublet) is found to be structurally stable, cis-TNGU + 2Al singlet and triplet composites undergo certain bond cleavages. Structural and some quantum chemical properties, IR-UV spectra etc. have been presented. (C) 2017 The Author. Published by Elsevier Ltd.