A DFT study on TNGU isomers and aluminized cis-TNGU composites
DEFENCE TECHNOLOGY, vol.14, no.2, pp.109-118, 2018 (SCI-Expanded, Scopus)
- Publication Type: Article / Article
- Volume: 14 Issue: 2
- Publication Date: 2018
- Doi Number: 10.1016/j.dt.2017.08.001
- Journal Name: DEFENCE TECHNOLOGY
- Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
- Page Numbers: pp.109-118
- Middle East Technical University Affiliated: Yes
Abstract
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.