Interaction of TATB with Cu and Cu+1. A DFT study

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2019-2

Author

Türker, Lemi

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Symmetric triaminotrinitrobenzene known as TATB decomposes in contact with some heavy metals, such as copper. Presently, TATB and some of its important tautomers are subjected to B3LYP/6-31G(d,p) level of treatment. Some molecular orbital energies have been obtained and compared. Then, interaction of these species with Cu and Cuþ are investigated. Although TATB has been found to be affected little by either Cu or Cuþ, undergoing only some bond length changes and/or distortions, the resonance-assisted tautomers having one to three aci groups decompose by the influence of Cu atom. In each case, only one N-OH bond rupture occurs

Subject Keywords

Triaminitrinitrobenzene, TATB, Tautomerism, Copper, DFT, Pull-push

URI

https://hdl.handle.net/11511/51677

Journal

Defence Technology

DOI

https://doi.org/10.1016/j.dt.2018.05.001

Collections

Department of Chemistry, Article

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Citation Formats

L. Türker, “Interaction of TATB with Cu and Cu+1. A DFT study,” Defence Technology, pp. 27–37, 2019, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/51677.