A quantum-chemical study of 1,2,3,4,5,6,7,8-octaazanaphthalene and its N-oxides

Authors
Rezchikova, KI Churakov, AM Shlyapochnikov, VA Tartakovsky, VA
Citation
Ki. Rezchikova et al., A quantum-chemical study of 1,2,3,4,5,6,7,8-octaazanaphthalene and its N-oxides, RUSS CHEM B, 48(5), 1999, pp. 870-872
Citations number
9
Categorie Soggetti
Chemistry
Journal title
RUSSIAN CHEMICAL BULLETIN
ISSN journal
10665285 → ACNP
Volume
48
Issue
5
Year of publication
1999
Pages
870 - 872
Database
ISI
SICI code
1066-5285(199905)48:5<870:AQSO1A>2.0.ZU;2-C
Abstract
Calculations of hypothetical molecules of octaazanaphthalene and its N-oxid es were performed by the MNDO method with full geometry optimization. Proba ble decomposition reactions of these compounds were considered. Compounds w ith more pronounced alternation of charges on adjacent atoms were shown to be more thermodynamically favorable and thermally stable.