Calculated structures and heats of formation of some predicted C, N, O, F molecules
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Abstract
Twelve molecules containing only C, N, O, and F, which are of interest in the context of energetic materials, were found to have true local energy minima at the HF/6-31G* computational level. Both HF/6-31G* and MP2/6-31G* geometries are presented. A density functional procedure was used to find gas phase heats of formation. These are strongly positive for most of the molecules. The nitroso group significantly increases δH o f.25‡C compared to the nitro analogue.
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Structures heats of formation density functional method NO2 derivativesPreview
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