Accession Number : ADA303861

Title :   Structures and Molecular Surface Electrostatic Potentials of High Density C, N, H Systems.

Descriptive Note : Journal article,

Corporate Author : NEW ORLEANS UNIV LA DEPT OF CHEMISTRY

Personal Author(s) : Murray, Jane S. ; Gildardi, Richard ; Grice, M. E. ; Lane, Pat ; Politzer, Peter

PDF Url : ADA303861

Report Date : 25 JAN 1996

Pagination or Media Count : 19

Abstract : Tri-s-triazine and two ditetrazolodiazines are known to have unusually high crystal densities (for unsubstituted C, N, H compounds). We have used a nonlocal density functional procedure to compute the geometries and energies of these and three related molecules, and then calculated the ab initio SCF electrostatic potentials on their molecular surfaces. We attribute the high densities to the relatively small molecular volumes and the strong intermolecular attractions arising from highly varying surface potentials. The energy differences of the two ditetrazoles and their diazide tautomers were computed, as well as for the dinitro derivative of one of the former. jg p1

Descriptors :   *MOLECULES, *NITROGEN, *HYDROGEN, *SURFACES, *HIGH DENSITY, *MOLECULAR STRUCTURE, *ELECTROSTATIC CHARGE, DENSITY, VOLUME, QUANTUM THEORY, CRYSTALS, CARBON, ENERGETIC PROPERTIES, CHEMICAL COMPOUNDS, NITRO RADICALS, AZIDES.

Subject Categories : Organic Chemistry
      Inorganic Chemistry
      Electricity and Magnetism
      Atomic and Molecular Physics and Spectroscopy

Distribution Statement : APPROVED FOR PUBLIC RELEASE