Computational analysis of some propertie
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Frank J. Owens; Keerthi Jayasuriya; Lars Abrahmsen; Peter Politzer
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Article
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1985
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Elsevier Science
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English
โ 422 KB
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