Abstract
Quantum chemical calculations at the NL-DFT (B3LYP) and CCSD(T) levels of theory have been carried out for the carbon complex (CO)4FeC. The bonding situation was analyzed with the NBO partitioning scheme and with the topological analysis of the electron density distribution. The results have been compared with the bonding situations in (CO)4FeCH2, I(CO)3FeCH, and Fe(CO)5. The trigonal-bipyramidal complex (CO)4FeC with an axial Fe−C bond is a minimum on the singlet potential energy surface, while the equatorial form is a transition state. The Fe−C bond has a large dissociation energy, De = 84.1 kcal/mol at B3LYP/II and De = 94.5 kcal/mol at CCSD(T)/II. The carbon ligand is a strong π-acceptor and an even stronger σ-donor. The analysis of the electronic structure suggests that (CO)4FeC should behave like a carbon nucleophile. Geometry optimization of the donor−acceptor complex (CO)4FeC−BCl3 yielded a strongly bonded compound, which has a calculated C−B bond energy of De = 25.6 kcal/mol at B3LYP/II. Lewis acid stabilized carbon complexes such as (CO)4FeC−BCl3 might become isolated under appropriate conditions.
Published Version
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