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- Title
Silavinylidene Stabilized by an N-Heterocyclic Carbene: A Theoretically Predicted Stable Molecule.
- Authors
Xu, Jing; Ding, Yi ‐ Hong; Andrada, Diego M.; Frenking, Gernot
- Abstract
Quantum chemical calculations show that the N-heterocyclic carbene (NHC)-stabilized silavinylidene, NHC tBu→CSiR2 is a strongly bonded complex, which has a linear arrangement of the donor and acceptor moieties. The molecule is the energetically lowest lying isomer of the NHC-stabilized R2CSi isomers and it is stable towards dimerization when R is a bulky substituent. The silavinylidene complex is the only species of the silylidene homologues NHC tBu→EE′R2 (E, E′=C-Pb) which possesses a linear arrangement. The unusual bonding situation is explained in terms of donor-acceptor interactions between NHC tBu as σ donor and CSiR2 in the doubly excited singlet state 3a1⇒2b2 which leads to a significantly shorter CSiR2 bond compared with free CSiR2.
- Subjects
CARBENES; DIMERIZATION; ISOMERS; SINGLET state (Quantum mechanics); MOLECULAR structure
- Publication
Chemistry - A European Journal, 2014, Vol 20, Issue 30, p9216
- ISSN
0947-6539
- Publication type
Article
- DOI
10.1002/chem.201403252