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  Insights into Single-Molecule-Magnet Behavior from the Experimental Electron Density of Linear Two-Coordinate Iron Complexes

Thomsen, M. K., Nyvang, A., Walsh, J. P. S., Bunting, P. C., Long, J. R., Neese, F., et al. (2019). Insights into Single-Molecule-Magnet Behavior from the Experimental Electron Density of Linear Two-Coordinate Iron Complexes. Inorganic Chemistry, 58(5), 3211-3218. doi:10.1021/acs.inorgchem.8b03301.

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 Creators:
Thomsen, Maja K.1, Author
Nyvang, Andreas1, Author
Walsh, James P. S. 2, Author
Bunting , Philip C. 3, Author
Long, Jeffrey R.3, 4, 5, Author
Neese, Frank6, Author           
Atanasov, Mihail7, 8, Author           
Genoni, Alessandro9, Author
Overgaard, Jacob1, Author
Affiliations:
1Department of Chemistry & Centre for Materials Crystallography, Aarhus University, DK-8000 Aarhus C, Denmark, ou_persistent22              
2Department of Chemistry, Northwestern University, 2145 Sheridan Road, Evanston, Illinois 60208 United States, ou_persistent22              
3Department of Chemistry, University of California, Berkeley, California 94720-1460, United States, ou_persistent22              
4Department of Chemical and Biomolecular Engineering, University of California, Berkeley, California 94720-1460, United States, ou_persistent22              
5Materials Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720, United States, ou_persistent22              
6Research Department Neese, Max-Planck-Institut für Kohlenforschung, Max Planck Society, ou_2541710              
7Research Group Atanasov, Max-Planck-Institut für Kohlenforschung, Max Planck Society, ou_2541704              
8Institute of General and Inorganic Chemistry, Bulgarian Academy of Sciences, Sofia 1113, Bulgaria, ou_persistent22              
9Universitéde Lorraine and CNRS, Laboratoire de Physique et Chimie Theoriques (LPCT), UMR CNRS 7019, 1 Boulevard Arago, ́ F-57078 Metz, France, ou_persistent22              

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 Abstract: A breakthrough in the study of single-molecule magnets occurred with the discovery of zero-field slow magnetic relaxation and hysteresis for the linear iron(I) complex [Fe(C(SiMe3)3)2] (1), which has one of the largest spin-reversal barriers among mononuclear transition-metal single-molecule magnets. Theoretical studies have suggested that the magnetic anisotropy in 1 is made possible by pronounced stabilization of the iron dz2 orbital due to 3dz2−4s mixing, an effect which is predicted to be less pronounced in the neutral iron(II) complex Fe(C(SiMe3)3)2 (2). However, experimental support for this interpretation has remained lacking. Here, we use high-resolution single-crystal X-ray diffraction data to generate multipole models of the electron density in these two complexes, which clearly show that the iron dz2 orbital is more populated in 1 than in 2. This result can be interpreted as arising from greater stabilization of the dz2 orbital in 1, thus offering an unprecedented experimental rationale for the origin of magnetic anisotropy in 1.

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Language(s): eng - English
 Dates: 2018-11-282019-02-142019-03-04
 Publication Status: Published in print
 Pages: 8
 Publishing info: -
 Table of Contents: -
 Rev. Type: Peer
 Identifiers: DOI: 10.1021/acs.inorgchem.8b03301
 Degree: -

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Title: Inorganic Chemistry
  Abbreviation : Inorg. Chem.
Source Genre: Journal
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Publ. Info: Washington, DC : American Chemical Society
Pages: - Volume / Issue: 58 (5) Sequence Number: - Start / End Page: 3211 - 3218 Identifier: ISSN: 0020-1669
CoNE: https://pure.mpg.de/cone/journals/resource/0020-1669