Unique Insertion Mechanisms of Bis-dehydro-β-diketiminato Silylene

Abstract

The unique insertion reactions of the first, stable six-membered-ring silylene ({HC[CMeN(R)]₂}Si, R = 2,6-diisopropylphenyl) with eight reactants were investigated by the B3LYP/cc-pVTZ method. The initial step (<b>IS</b>) of all the reactions is the formation of an intermediate 1,4-adduct, <b>IM</b>, which will be then the starting point toward the different final states (<b>FS</b>). In this study three different mechanisms were found and studied to the 1,4-adduct and six reaction paths from the 1,4-adduct to the final products. On the basis of the results, the different reaction paths, the experimental insertion products, and the special reactivity of the six-membered-ring silylene have been explained