ISSN:
1573-9171
Quelle:
Springer Online Journal Archives 1860-2000
Thema:
Chemie und Pharmazie
Notizen:
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.
Materialart:
Digitale Medien
URL:
http://dx.doi.org/10.1007/BF01172263
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