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
Atomic and Molecular Physics and Spectroscopy
Quantum Theory and Relativity
Distribution Statement : APPROVED FOR PUBLIC RELEASE