Accession Number : ADA292004

Title :   C-NO2 Dissociation Energies and Surface Electrostatic Potential Maxima in Relation to the Impact Sensitivities of Some Nitroheterocyclic Molecules.

Corporate Author : NEW ORLEANS UNIV LA DEPT OF CHEMISTRY

Personal Author(s) : Politzer, Peter ; Murray, Jane S.

PDF Url : ADA292004

Report Date : 20 MAR 1995

Pagination or Media Count : 9

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

Descriptors :   *IMPACT, *CHEMICAL DISSOCIATION, *CARBON, *SURFACES, *ELECTROSTATICS, *NITROGEN DIOXIDE, *NITROGEN HETEROCYCLIC COMPOUNDS, DENSITY, MOLECULES, ENERGY, SENSITIVITY, CHEMICAL BONDS, ELECTROSTATIC CHARGE, UNSATURATED HYDROCARBONS.

Subject Categories : Inorganic Chemistry
      Organic Chemistry
      Physical Chemistry
      Electricity and Magnetism

Distribution Statement : APPROVED FOR PUBLIC RELEASE