On the relative stabilities of singlet and triplet oxyallyl and cyclopropanone: A density functional study

Authors
Hess, BA Smentek, L
Citation
Ba. Hess et L. Smentek, On the relative stabilities of singlet and triplet oxyallyl and cyclopropanone: A density functional study, EUR J ORG C, (12), 1999, pp. 3363-3367
Citations number
33
Categorie Soggetti
Organic Chemistry/Polymer Science
Journal title
EUROPEAN JOURNAL OF ORGANIC CHEMISTRY
ISSN journal
1434193X → ACNP
Issue
12
Year of publication
1999
Pages
3363 - 3367
Database
ISI
SICI code
1434-193X(199912):12<3363:OTRSOS>2.0.ZU;2-L
Abstract
Density functional calculations (B3LYP/6-31G*) have been carried out for cy clopropanone and the singlet and triplet electronic states of oxyallyl, as well as for several bicyclic systems that incorporate the cyclopropanone ri ng. The results of these calculations, when compared to those obtained with more sophisticated multi-determinant calculations performed previously, ag ree both qualitatively and quantitatively.