C-NO2 Dissociation Energies and Surface Electrostatic Potential Maxima in Relation to the Impact Sensitivities of Some Nitroheterocyclic Molecules.
Abstract
A nonlocal density functional procedure (GAUSSIAN 92/DFT, BLYP, 6-31G) has been used to compute the dissociation energies of the C-NO2 bonds in five unsaturated nitroheterocyclic molecules. These show a definite correlation with the maxima of the surface electrostatic potentials above these bonds, which may explaln why these potential maxima are one of the properties that appear in an earlier analytical representation of the measured impact sensitivities of nitroheterocyclic compounds. jg
Document Details
- Document Type
- Technical Report
- Publication Date
- Mar 20, 1995
- Accession Number
- ADA292004
Entities
People
- Jane S. Murray
- Peter Politzer
Organizations
- University of New Orleans