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On the Relative Stabilities of Singlet and Triplet Oxyallyl and Cyclopropanone: A Density Functional Study

✍ Scribed by B. Andes Hess; Jr.; Lidia Smentek

Publisher: John Wiley and Sons
Year: 1999
Tongue: English
Weight: 221 KB
Volume: 1999
Category: Article
ISSN: 1434-193X
DOI: 10.1002/(sici)1099-0690(199912)1999:12<3363::aid-ejoc3363>3.0.co;2-o

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✦ Synopsis

Density functional calculations (B3LYP/6-31G*) have been results of these calculations, when compared to those obtained with more sophisticated multi-determinant calcu-carried out for cyclopropanone and the singlet and triplet electronic states of oxyallyl, as well as for several bicyclic lations performed previously, agree both qualitatively and quantitatively. systems that incorporate the cyclopropanone ring. The extended theories. Houk has also concluded that the In the theoretical study of the ring opening of allene ox-Nashville, Tennessee 37235 USA ide to oxyallyl, [16] it was found that singlet oxyallyl is

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