Density functional theory study of bis(imino) N-heterocyclic carbene iron(II) complexes
作者： Jameel Al Thagfi , Gino G. Lavoie
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摘要: Density functional theory calculations at the B3LYP/DGDZVP and UB3LYP/TZVP levels were performed on 1,3-bis[1-(2,6-dimethylphenylimino)ethyl]imidazolium corresponding imidazol-2-ylidene iron(II) dichloride complex, respectively. The resulting geometrical parameters of optimized structures in good agreement with previously reported X-ray structures. ground state for high-spin (quintet multiplicity) iron complex is 82.4 kJ/mol lower energy compared to low-spin (triplet) configuration, magnetic susceptibility measurements. Further carried out related benzimidazol-2-ylidene pyrimidin-2-ylidene ligands complexes gain insight into their electronic properties reactivities. highest occupied lowest unoccupied molecular orbitals all three carbenes suggests that are best σ-donor π-acceptor, Using t...
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