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Computational analysis of the reactive properties of some nitrosoaromatic molecules

โœ Scribed by Politzer, Peter.; Bar-Adon, Ruth.


Book ID
120385582
Publisher
American Chemical Society
Year
1987
Tongue
English
Weight
632 KB
Volume
91
Category
Article
ISSN
0022-3654

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It is shown. for a group of polynitroaromatic compounds, that the measured impact and shock sensitivities correlate well with the electrostatic potential at the midpoint of the longest C-NO2 bond, as calculated from the carbon and nitrogen atomic charges. The latter were computed from ab initio SCF