Computational studies on novel energetic materials: (E)-2,4,6-Trinitro-N-(2,4,6-trinitrobenzylidene) benzenamine and its isomers

Date

2010-04-23

Author

Türker, Burhan Lemi
Turhan, Hamza
İNCE, HAVVA NİLSUN

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Some novel energetic isomeric materials have been designed substituting three nitro groups on each aromatic ring at different positions of N-benzylidenebenzamine. Structure-1 differs from HNS by having an aza-substitution (centric perturbation) at the olefin carbon. The other structures are constitutional isomers of I. By using DFT [B3LYP/6-31 G(d)] approach various MO and ballistics properties of these structures have been calculated and compared with values of HNS and HNAB which are related to 1.

Subject Keywords

High explosive, HEDM, Polynitro aromatic, Kamlet-Jacobs equations

URI

https://hdl.handle.net/11511/62858

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Department of Chemistry, Conference / Seminar

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Citation Formats

B. L. Türker, H. Turhan, and H. N. İNCE, “Computational studies on novel energetic materials: (E)-2,4,6-Trinitro-N-(2,4,6-trinitrobenzylidene) benzenamine and its isomers,” 2010, p. 758, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/62858.