A MO study of the catalyzed (1,3) sigmatropic transposition in propylene

CNDO/2 and ab initio calculations have been carried out on the (1,3) hydrogen sigmatropic transposition in propylene. It reveals that the non-catalyzed reaction has a concerted, symmetry forbidden mechanism, and that the reaction catalyzed by HCo(CO) 3 is facilitated by the occupation of a previousl...

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Bibliographic Details
Published inJournal of organometallic chemistry Vol. 124; no. 3; pp. 315 - 325
Main Authors Grima, J.P., Choplin, F., Kaufmann, G.
Format Journal Article
LanguageEnglish
Published Elsevier B.V 01.01.1977
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Summary:CNDO/2 and ab initio calculations have been carried out on the (1,3) hydrogen sigmatropic transposition in propylene. It reveals that the non-catalyzed reaction has a concerted, symmetry forbidden mechanism, and that the reaction catalyzed by HCo(CO) 3 is facilitated by the occupation of a previously unoccupied bonding orbital.
ISSN:0022-328X
1872-8561
DOI:10.1016/S0022-328X(00)92595-6