Influence of a silyl group on an allylic position. A theoretical approach |
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| Authors: | G. Déléris J.P. Pillot J.C. Rayez |
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| Affiliation: | Laboratoire de Chimie des Composés Organiques du Silicium et de l''Etain (Laboratoire Associé au C.N.R.S n° 35) Université de Bordeaux I, 351 Cours de la Libération, F 33405, Talence Cedex, France;Laboratoire de Chimie Physique A (Equipe de Recherche Associée au C.N.R.S n° 312), Université de Bordeaux I, 351 Cours de la Libération, F 33405 Talence Cedex, France |
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| Abstract: | Allylsilanes show in certain cases a behaviour towards electrophiles which is opposite to that of its carbon homologues. Theoretical calculations using Dewar's MINDO/3 method performed on 3-methyl 3-butenyl trimethylsilane and 2-methyl 2-butene show that geometrical optimization leads to a silicon-allylic carbon bond nearly parallel to the double bond π cloud, and both net atomic charges and HOMO coefficients indicate an inversion between these two substrates. |
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