Triaminotrinitrobenzene Isomers - A DFT Treatment
Journal Title: Earthline Journal of Chemical Sciences - Year 2019, Vol 1, Issue 1
Abstract
1,3,5-triamino-2,4,6-trinitrobenzene known as TATB is an insensitive high energy density material. It has two more constitutional isomers. The present study deals with all these triaminotrinitrobenzene isomers within the constraints of density functional theory at the levels of RB3LYP/6-31G(d,p) and UB3LYP/6-31G(d). Some geometrical and quantum chemical properties have been obtained and compared. The calculated IR and UV-VIS spectra are produced. Additionally the NICS values have been collected by calculating absolute NMR shielding values at the ring centers, NICS(0), and aromaticity of these isomers are compared. UB3LYP/6-31+G(d) level of calculations revealed that monoionic forms of these isomeric compounds are stable.
Authors and Affiliations
Lemi Türker
Keywords
Related Articles
- EP ID EP596433
- DOI 10.34198/ejcs.1119.118
- Views 247
- Downloads 0
Epoxides of DADNE Isomers - A DFT Study
Diaminodinitroethylene (DADNE) has three constitutional isomers; cis, trans and geminal. In the present study, epoxides of these isomers are considered within the restrictions of density functional theory at the level of...
Some DADNE Embedded Push-Pull Type Structures - A DFT Study
In the present study, some diaminodinitroethylene, (geminal (FOX-7) and cis-DADNE) embedded isomeric structures (C4H2N4O6) are considered. They are consisted of a five or a six-membered ring having DADNE moiety (linked a...
Stachytarpheta indica Leaf Extract: Oral Acute Toxicity, In vitro Phytochemical and Antimicrobial Potentials
This study was designed to ascertain the safety profile as well as explore new antimicrobial agents from the methanol leaf extract of Stachytarpheta indica. The methanol extract was prepared and screened for its phytoche...
Phytochemical, Quantitative Proximate and In vitro Anti-inflammatory Study of the Crude Methanol Extract of Stachytarpheta indica Leaves (Verbenaceae)
Herbal medicine despite its increase usage globally is being plagued by inadequate research on their effectiveness. Stachytarpheta indica commonly known as snakeweed is used locally in the management of asthma, headache,...
Interaction of TNT with Dopamine - A DFT Treatment
2,4,6-trinitrotoluene, known as TNT is a widely used high explosive material. Its disastrous effects to health are reported but how it executes those effects biochemically has been scarcely studied. On the other hand, do...