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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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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Abstract 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.
AbstractList 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.
Author Grima, J.P.
Kaufmann, G.
Choplin, F.
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Cites_doi 10.1063/1.1696113
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10.1016/0022-2860(74)87005-5
10.1021/ja00781a020
10.1016/S0360-0564(08)60274-6
10.1063/1.1732055
10.1007/BF00527179
10.1021/ar50060a003
10.1021/ja00780a051
10.1098/rspa.1950.0036
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Title A MO study of the catalyzed (1,3) sigmatropic transposition in propylene
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