A recent computational paper (Kalita et al., Phys. Chem. Chem. Phys. 2020, 22, 24178–24180) reports the existence of a quadruple bond between a carbon and an iron atom in the FeC(CO)3 molecule. In this communication, we perform several computations on the same system, using both density functional theory and post-Hartree–Fock methods and find that the results, and in particular the Fe-C bond length and stretching frequency depend strongly on the method used. We ascribe this behavior to a strong multireference character of the FeC(CO)3 ground state, which explains the non-conclusive results obtained with single-reference methods. We therefore conclude that, while the existence of a Fe-C quadruple bond is not disproved, further investigation is required before a conclusion can be drawn.
|Autori:||Nottoli, Tommaso; Lipparini, Filippo|
|Titolo:||Is There a Quadruple Fe-C Bond in FeC(CO)3?|
|Anno del prodotto:||2021|
|Digital Object Identifier (DOI):||10.3390/computation9090095|
|Appare nelle tipologie:||1.1 Articolo in rivista|