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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