Étude théorique de l'isomérisation Z‐E des oximes C‐substituées1
- 1 January 1980
- journal article
- research article
- Published by Wiley in Bulletin des Sociétés Chimiques Belges
- Vol. 89 (12) , 1023-1037
- https://doi.org/10.1002/bscb.19800891202
Abstract
Dans ce travail, nous avons étudié les isomérisations s cis‐ strans et Z‐E de l'hydroxy‐formaldoxime et de l'azido‐formaldoxime. Tous nos calculs ont été effectués en utilisant la méthode LCAO‐SCF‐MO de Roothaan. La base minimale STO‐3G, avec ou sans interaction de configurations, et la base étendue 4‐31G du groupe de Pople ont été employées.Au total, nous avons montré que le mécanisme d'isomérisation dépend fortement de l'effet de substituants et les calculs nous permettent de rationaliser certains faits expérimentaux.Keywords
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