Stabilization of Heterodiatomic SiC Through Ligand Donation: Theoretical Investigation of SiC(L)2 (L=NHCMe, CAACMe, PMe3)

Quantum chemical calculations have been carried out at the BP86/TZ2P+ level for the compounds SiC(L)2 with L=NHCMe, CAACMe, PMe3 (NHC=N‐heterocyclic carbene, CAAC=cyclic (alkyl)aminocarbene). The optimized geometries exhibit a trans arrangement of the ligands L at SiC with a planar coordination when L=NHCMe and PMe3, while a twisted conformation is calculated when L=CAACMe. The bending angle L‐Si‐C is significantly more acute than the angle L‐C‐Si. Both angles become wider with the trend PMe3