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

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  • EP ID EP596433
  • DOI 10.34198/ejcs.1119.118
  • Views 257
  • Downloads 0

How To Cite

Lemi Türker (2019). Triaminotrinitrobenzene Isomers - A DFT Treatment. Earthline Journal of Chemical Sciences, 1(1), 1-18. https://europub.co.uk/articles/-A-596433