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Relationship between the Bond Dissociation Energies and Impact Sensitivities of Some Nitro‐Explosives
Author(s) -
Song XiaoShu,
Cheng XinLu,
Yang XiangDong,
He Bi
Publication year - 2006
Publication title -
propellants, explosives, pyrotechnics
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.56
H-Index - 65
eISSN - 1521-4087
pISSN - 0721-3115
DOI - 10.1002/prep.200600042
Subject(s) - nitro , bond dissociation energy , explosive material , alkyl , chemistry , dissociation (chemistry) , molecule , bond energy , computational chemistry , organic chemistry
The bond dissociation energy (BDE) for removal of the NO 2 group for eleven CHNO nitro‐containing explosive molecules is studied to find its correlation with impact sensitivity. The BDE for removal of the NO 2 group in nitroaromatic molecules with nitro alkyl, and esters with nitro alkyl, is calculated using the B3LYP method of Density Functional Theory with the 6‐31G* basis set. The relationship between the impact sensitivities and the weakest C‐NO 2 bond dissociation energy values is examined. The results indicate a nearly linear correlation between the impact sensitivity and the ratio of the BDE value to the total molecular energy.