A THEORETICAL INVESTIGATION OF THROUGH-SPACE INTERACTIONS .3. A SEMIEMPIRICAL STUDY OF THE COPE REARRANGEMENT IN SINGLY ANNELLATED SEMIBULLVALENES

Authors
WILLIAMS RV KURTZ HA
Citation
Rv. Williams et Ha. Kurtz, A THEORETICAL INVESTIGATION OF THROUGH-SPACE INTERACTIONS .3. A SEMIEMPIRICAL STUDY OF THE COPE REARRANGEMENT IN SINGLY ANNELLATED SEMIBULLVALENES, Perkin transactions. 2, (1), 1994, pp. 147-150
Citations number
20
Categorie Soggetti
Chemistry Physical","Chemistry Inorganic & Nuclear
Journal title
Perkin transactions. 2 → ACNP
ISSN journal
03009580
Issue
1
Year of publication
1994
Pages
147 - 150
Database
ISI
SICI code
0300-9580(1994):1<147:ATIOTI>2.0.ZU;2-U
Abstract
A series of singly annellated semibullvalenes has been studied by semi empirical (MNDO, AM1, PM3) calculations. The Cope rearrangement is exa mined in each case. In the ethano-annellated system 3 the groundstate for the molecule is predicted to be the symmetrical homoaromatic speci es 3c. This provides another example of the elusive class of neutral h omoaromatics.