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

Report Date:

1995-06-20

Pagination or Media Count:

12.0

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