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A flexible iron(II) complex in which zero-field splitting is resistant to structural variation

Title: A flexible iron(II) complex in which zero-field splitting is resistant to structural variation.
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Name(s): Zadrozny, Joseph M., author
Greer, Samuel M., author
Hill, Stephen, author
Freedman, Danna E., author
Type of Resource: text
Genre: Text
Date Issued: 2016
Physical Form: computer
online resource
Extent: 1 online resource
Language(s): English
Abstract/Description: The relationship between electronic structure and zero-field splitting dictates key design parameters for magnetic molecules. In particular, to enable the directed synthesis of new electronic spin based qubits, developing complexes where zero-field splitting energies are invariant to structural changes is a critical challenge. Toward those ends, we report three salts of a new compound, a four-coordinate iron(II) complex [ Fe(C3S5)(2)](2-) ([(18-crown-6) K](+) (1), Ph4P+ (2), Bu4N+ (3)) with a continuous structural variation in a single parameter, the dihedral angle (theta(d)) between the two C3S52- ligands, as a function of counterion (theta(d) = 89.98(4)degrees for 1 to 72.41(2)degrees for 3). Electron paramagnetic resonance data for 1-3 reveal zero-field splitting parameters that are unusually robust to the structural variation. Mossbauer spectroscopic measurements indicate that the structural variation in theta(d) primarily affects the highest-energy 3d-orbitals (d(xz) and d(yz)) of the iron(II) ion. These orbitals have the smallest impact on the zero-field splitting parameters, thus the distortion has a minor effect on D and E. These results represent the first part of a directed effort to understand how spin state energies may be fortified against structural distortions for future applications of qubits in non-crystalline environments.
Identifier: FSU_libsubv1_wos_000366826900047 (IID), 10.1039/c5sc02477c (DOI)
Keywords: coordination-complexes, crystal-structures, electron-paramagnetic-resonance, high-frequency epr, pyrrolide complexes, quantum computation, reduced rubredoxin, Single-molecule magnets, spin-hamiltonian parameters, transition-metal-complexes
Publication Note: The publisher’s version of record is available at http://www.dx.doi.org/10.1039/c5sc02477c
Persistent Link to This Record: http://purl.flvc.org/fsu/fd/FSU_libsubv1_wos_000366826900047
Owner Institution: FSU
Is Part Of: Chemical Science.
2041-6520
Issue: iss. 1, vol. 7

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Zadrozny, J. M., Greer, S. M., Hill, S., & Freedman, D. E. (2016). A flexible iron(II) complex in which zero-field splitting is resistant to structural variation. Chemical Science. Retrieved from http://purl.flvc.org/fsu/fd/FSU_libsubv1_wos_000366826900047