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Stabilization of Heterodiatomic SiC Through Ligand Donation: Theoretical Investigation of SiC(L) 2 (L=NHC Me , CAAC Me , PMe 3 )
Author(s) -
Andrada Diego M.,
Frenking Gernot
Publication year - 2015
Publication title -
angewandte chemie international edition
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 5.831
H-Index - 550
eISSN - 1521-3773
pISSN - 1433-7851
DOI - 10.1002/anie.201502450
Subject(s) - ligand (biochemistry) , donation , physics , crystallography , chemistry , political science , receptor , law , biochemistry
Quantum chemical calculations have been carried out at the BP86/TZ2P+ level for the compounds SiC(L) 2 with L=NHC Me , CAAC Me , PMe 3 (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=NHC Me and PMe 3 , while a twisted conformation is calculated when L=CAAC Me . The bending angle L‐Si‐C is significantly more acute than the angle L‐C‐Si. Both angles become wider with the trend PMe 3