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Theoretical Investigation of Paramagnetic NMR Shifts in Transition Metal Acetylacetonato Complexes: Analysis of Signs, Magnitudes, and the Role of the Covalency of Ligand–Metal Bonding

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    Theoretical Investigation of Paramagnetic NMR Shifts in Transition Metal Acetylacetonato Complexes: Analysis of Signs, Magnitudes, and the Role of the Covalency of Ligand–Metal Bonding
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    Department of Chemistry, State University of New York at Buffalo, Buffalo, New York 14260-3000, United States
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    Inorganic Chemistry

    Cite this: Inorg. Chem. 2012, 51, 15, 8340–8351
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    https://doi.org/10.1021/ic300868v
    Published July 26, 2012
    Copyright © 2012 American Chemical Society
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    Abstract

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    Ligand chemical shifts are calculated and analyzed for three paramagnetic transition metal tris-acetylacetonato (acac) complexes, namely high-spin Fe(III) and Cr(III), and low-spin Ru(III), using scalar relativistic density functional theory (DFT). The signs and magnitudes of the paramagnetic NMR ligand chemical shifts are directly related to the extent of covalent acac oxygen-to-metal σ donation involving unoccupied metal valence dσ acceptor orbitals. The role of delocalization of metal-centered spin density over the ligand atoms plays a minor secondary role. Of particular interest is the origin of the sign and magnitude of the methyl carbon chemical shift in the acac ligands, and the role played by the DFT delocalization error when calculating such shifts. It is found that the α versus β spin balance of oxygen σ donation to metal valence d acceptor orbitals is responsible for the sign and the magnitude of the ligand methyl carbon chemical shift. A problematic case is the methyl carbon shift of Fe(acac)3. Most functionals produce shifts in excess of 1400 ppm, whereas the experimental shift is approximately 279 ppm. Range-separated hybrid functionals that are optimally tuned for Fe(acac)3 based on DFT energetic criteria predict a lower limit of about 2000 ppm for the methyl carbon shift of the high-spin electronic configuration. Since the experimental value is based on a very strongly broadened signal it is possibly unreliable.

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    Supporting Information

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    Isosurface plots of selected LMOs for the tris-acetylacetonato complexes; TMS shielding values; a breakdown of methyl 13C pNMR shifts into orbital, FC, and PC contributions; ZFS data; and additional information about the optimal tuning procedure of section 3.6. This material is available free of charge via the Internet at http://pubs.acs.org.

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    Inorganic Chemistry

    Cite this: Inorg. Chem. 2012, 51, 15, 8340–8351
    Click to copy citationCitation copied!
    https://doi.org/10.1021/ic300868v
    Published July 26, 2012
    Copyright © 2012 American Chemical Society
    Request reuse permissions

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