Show/Hide Menu
Hide/Show Apps
anonymousUser
Logout
Türkçe
Türkçe
Search
Search
Login
Login
OpenMETU
OpenMETU
About
About
Open Science Policy
Open Science Policy
Communities & Collections
Communities & Collections
Help
Help
Frequently Asked Questions
Frequently Asked Questions
Videos
Videos
Thesis submission
Thesis submission
Publication submission with DOI
Publication submission with DOI
Publication submission
Publication submission
Contact us
Contact us
A DFT study on TNGU isomers and aluminized cis -TNGU composites
Download
10.1016j.dt.2017.08.001.pdf
Date
2018-4
Author
Türker, Lemi
Metadata
Show full item record
This work is licensed under a
Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International License
.
Item Usage Stats
11
views
8
downloads
Cite This
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.
Subject Keywords
TNGU
,
Sorguyl
,
Explosives
,
Aluminized explosives
,
DFT calculations
URI
https://hdl.handle.net/11511/51681
Journal
Defence Technology
DOI
https://doi.org/10.1016/j.dt.2017.08.001
Collections
Department of Chemistry, Article
Citation Formats
IEEE
ACM
APA
CHICAGO
MLA
BibTeX
L. Türker, “A DFT study on TNGU isomers and aluminized cis -TNGU composites,”
Defence Technology
, vol. 14, no. 2, pp. 109–118, 2018, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/51681.