Accession Number : ADA295662

Title :   Heats of Formation, Structures and Relative Stabilities of Some Tetraazapentalene-Related Molecules.

Descriptive Note : Technical rept.,

Corporate Author : NEW ORLEANS UNIV LA DEPT OF CHEMISTRY

Personal Author(s) : Grice, M. E. ; Politzer, Peter

PDF Url : ADA295662

Report Date : 20 JUN 1995

Pagination or Media Count : 12

Abstract : A density functional procedure has been used to compute gas phase heats of formation for a group of high nitrogen molecules, primarily tetraazapentalene derivatives. Optimized structures and relative energies were computed for the key molecular framework and several isomeric forms. It is speculated that the unexpected tetraazapentalene stability that is observed experimentally is related to the relatively positive character of the triply-coordinated nitrogens. jg

Descriptors :   *STABILITY, *HEAT OF FORMATION, DENSITY, OPTIMIZATION, QUANTUM CHEMISTRY, MOLECULES, ENERGY, STRUCTURES, VAPOR PHASES, NITROGEN, ISOMERS, MOLECULAR STRUCTURE.

Subject Categories : Organic Chemistry
      Inorganic Chemistry
      Physical Chemistry
      Atomic and Molecular Physics and Spectroscopy
      Quantum Theory and Relativity

Distribution Statement : APPROVED FOR PUBLIC RELEASE