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 254
- 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...
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,...
Determination of the Effect of Chalcogen Replacement on the Interaction Site and Transition State of the Substituted Analogues of Formaldehyde with Aldehyde Oxidase: A Density Functional Theory Approach
Aldehyde oxidase (AO) enzyme is known to oxidize aldehydes. One of the aldehydes, formaldehyde, is known to inhibit xanthine oxidase as it turns over. However, there is no reported data whether it behaves the same when i...
Enhancement of Thermoelectric Properties of P3HT by Addition of Carbon Nanotubes
In this paper, the enhancement in the thermoelectric properties of the organic semiconducting material, poly(3-hexylthiophene) (P3HT) by addition of carbon nanotubes (CNTs), have been studied for applications in the rene...
Ethanol Root-extract of Sphenocentrum jollyanum Restored Altered Haematological Markers in Plasmodium berghei-infected Mice
Effect of ethanol root-extract of Sphenocentrum jollyanum on some haematological parameters in Plasmodium berghei-infected mice was carried out using a total of thirty-six albino mice. The mice were randomly assigned int...