Activation of Si-H bonds by stable singlet carbenes? A density functional theory study on the reaction pathways

► Probable mechanisms for activation of Si-H bonds have been investigated. ► CAACs and NHCs with several silanes were taken as example. ► Activation is favored by the silanes in the order: H4Si > H3SiOCH3 > H2Si(OCH3)2 > HSi(OCH3)3. ► Activation is strongly favored in the case of the CAACs.