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

Autor:	Vladimir A. Tartakovsky, Aleksandr M. Churakov, K. I. Rezchikova, V. A. Shlyapochnikov
Rok vydání:	1999
Předmět:	Quantum chemical Computational chemistry Chemistry Alternation (geometry) Molecule MNDO General Chemistry Energy minimization Chemical decomposition
Zdroj:	Russian Chemical Bulletin. 48:870-872
ISSN:	1573-9171 1066-5285
Popis:	Calculations of hypothetical molecules of octaazanaphthalene and itsN-oxides were performed by the MNDO method with full geometry optimization. Probable decomposition reactions of these compounds were considered. Compounds with more pronounced alternation of charges on adjacent atoms were shown to be more thermodynamically favorable and thermally stable.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::b68743cca0eae9f5cac861ffccf08c40 https://doi.org/10.1007/bf02494628 Zobrazit plný text záznamu Full text from SpringerLink