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Relationships between Impact Sensitivity and Molecular Electronic Structure
Author(s) -
Mullay John
Publication year - 1987
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.19870120403
Subject(s) - electronegativity , sensitivity (control systems) , chemistry , electronic structure , molecule , computational chemistry , charge (physics) , explosive material , linkage (software) , atom (system on chip) , covalent bond , work (physics) , chemical physics , computer science , organic chemistry , thermodynamics , physics , quantum mechanics , engineering , electronic engineering , embedded system , biochemistry , gene
A very simple calculational procedure is used to investigate the electronic structure of several classes of organic explosives (polynitroaliphatics with trinitromethyl or fluorodinitromethyl groups, polynitroaromatics, polynitroaliphatic nitramines and aliphatic nitrate esters). The method utilizes a bond electronegativity equalization principle. It is shown that atom charges, bond electronegativities and charge transferred in a bond are all potential indicator quantities for predicting impact sensitivity trends for the various classes. Specifically it is shown that charge transferred to the nitro group through a trigger linkage (CNO 2 , NNO 2 , ONO 2 ) can classify and correlate impact sensitivity trends in the compounds studied here. The results also indicate that electronic structure is not sufficient by itself to understand the phenomenon. This work in conjunction with previous work (1) shows that both a global quantity (i.e. related to the whole molecule) and a local quantity (i.e. related to the trigger linkage) are needed to understand impact sensitivity behavior.