A substrate-dependent mechanism for the reactions of a hydrido(hydrosilylene)ruthenium complex with carbonyl compounds: insights from quantum chemical calculations

Abstract

The detailed mechanisms for the reactions of a neutral silylene ruthenium complex with ketones and aldehydes have been investigated with the aid of density functional theory calculations. Through the investigation, the difference in reactivity between ketones and aldehydes towards the ruthenium silylene hydride complex has been explained and discussed. The calculations showed that the reaction mechanisms are dependent on the substituents of the carbonyl substrates. The present calculations are consistent with the experimental observations.