ISSN:
1573-9171
Source:
Springer Online Journal Archives 1860-2000
Topics:
Chemistry and Pharmacology
Notes:
Abstract Hexaazapentalene and its dioxides were calculated by the MINDO/3 and MNDO methods with full optimization of the geometric parameters. It was shown that the antiaromatic structure with C2h and not D2h symmetry is more favorable. The D2h structure corresponds to the transition state of the automerization of the C2h structure. For hexaazapentalene 2,5-dioxide, on the other hand, the aromatic structure with D2h symmetry is more favorable. The possible dissociation paths of hexaazapentalene and its oxides are examined.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1007/BF01172263
Permalink