¹³C NMR studies and CNDO/II calculations of silatrane compounds

¹ The Institute of Photographie Chemistry, Academia Sinica Beijing, Chine. Laboratoire de Chimie Organique Physique ERA 315 - 44072 Nantes Cedex, France. The Institute of Chemistry, Academia Sinica Beijing, Chine.

Abstract

Various silatrane compounds with different substituents (R) on the silicon atoms were studied by means of NMR Spectroscopy and the ¹³C chemical shifts were measured. The effects of different substituents on ¹³C chemical shifts were analyzed, and the rules governing substituent effects were derived. Quantum chemistry calculations of parts of the compounds were carried out using CNDO/II method. Both experimental and calculated results could confirm the existence of the Si ← N dative bonds in a series of compounds.

Résumé

Une étude systématique de silatranes diversement substitués sur l'atome de silicium a été entreprise par RMN ¹³C. Les déplacements chimiques sont analysés en termes d'effets de substituants et les variations observées en fonction de la nature du substituant sont expliquées sur la base de calculs semi-empiriques CNDO/II. L'existence d'une liaison dative Si ← N est ainsi confirmée par ces deux approches.