Structure-impact sensitivity relation of some substituted 1,3,5-trinitrobenzenes

Date

2005-07-11

Author

Türker, Burhan Lemi

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Structure-impact sensitivity relation of some substituted 1,3,5-trinitrobenzene type explosives is investigated by using a topological approach. It has been found that the sensitivity increases with decreasing of a previously defined upper bound (U) of the deepest lying molecular orbital energy, x(1), or the fourth coefficient (a(4)) of the secular polynomial of the molecular graph of the isoconjugate hydrocarbon system within the Huckel molecular orbital framework.

Subject Keywords

Physical and Theoretical Chemistry, Biochemistry, Condensed Matter Physics

URI

https://hdl.handle.net/11511/62339

Journal

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM

DOI

https://doi.org/10.1016/j.theochem.2005.01.040

Collections

Department of Chemistry, Article

Citation Formats

B. L. Türker, “Structure-impact sensitivity relation of some substituted 1,3,5-trinitrobenzenes,” JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, vol. 725, pp. 85–87, 2005, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/62339.