Molecular and electronic structure of a nonheme iron(II) model complex containing an iron-carbon bond.
作者： Partha Halder , Abhishek Dey , Tapan Kanti Paine
DOI: 10.1021/IC901841W
关键词: Electronic structure 、 Carbene 、 Ground state 、 Photochemistry 、 Carbon 、 Crystallography 、 Chemistry 、 Molecule 、 Ligand 、 Delocalized electron 、 Density functional theory
摘要: The synthesis and molecular structure of a novel iron(II) complex an acyclic non-NHC bis(2-pyridylthio)carbene ligand containing S−N−C facial triad are discussed. iron carbene is formed in situ during the reaction tris(2-pyridylthio)methane with salt. In six-coordinate complex, strong Fe−C interaction (1.776 A) observed crystallographically exhibits singlet-spin ground state. Density functional theory calculations that reproduce geometry as well spin state indicate electronic best described carbene. center stabilized by extensive back-bonding from delocalization into adjacent thiopyridine units.
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