A new look at molecular and electronic structure of homoleptic diiron(II,II) complexes with N,N-bidentate ligands: Combined experimental and theoretical study

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dc.contributor.authorKorona, Krzesimir
dc.contributor.authorTerlecki, Michał
dc.contributor.authorJustyniak, Iwona
dc.contributor.authorMagott, Michał
dc.contributor.authorŻukrowski, Jan
dc.contributor.authorKornowicz, Arkadiusz
dc.contributor.authorPinkowicz, Dawid
dc.contributor.authorKubas, Adam
dc.contributor.authorLewiński, Janusz
dc.contributor.organizationFaculty of Chemistry, Warsaw University of Technologyen
dc.contributor.organizationInstitute of Physical Chemistry, Polish Academy of Sciencesen
dc.contributor.organizationFaculty of Chemistry, Jagiellonian Universityen
dc.contributor.organizationAcademic Centre for Materials and Nanotechnology, AGH University of Science and Technology, Cracow, Polanden
dc.date.accessioned2022-11-28T14:40:01Z
dc.date.available2022-11-28T14:40:01Z
dc.date.issued2022
dc.descriptionThis is the pre-peer reviewed version of the following article: K. Korona, M. Terlecki, I. Justyniak, M. Magott, J. Żukrowski, A. Kornowicz, D. Pinkowicz, A. Kubas, J. Lewiński, Chem. Eur. J. 2022, 28, e202200620, which has been published in final form at https://doi.org/10.1002/chem.202200620. This article may be used for non-commercial purposes in accordance with Wiley Terms and Conditions for Use of Self-Archived Versions.en
dc.description.abstractPaddlewheel-type dinuclear complexes featuring metal–metal bonding have been the subject of widespread interest due to fundamental interest in their electronic structures and potential applications. Here, we explore the molecular and electronic structures of diiron(II,II) complexes with N,N’-diarylformamidinate ligands. While a paddlewheel-type diiron(II,II) complex with N,N’-diphenylformamidinate ligands (DPhF) exhibits the centrosymmetric [Fe2(μ-DPhF)4] structure, a minor alteration in the ligand system, i.e. switching from phenyl to p-tolyl N-substituted formamidinate ligand (DTolF), resulted in the isolation of an unprecedented non-centrosymmetric [Fe(μ-DTolF)3Fe(κ2-DTolF)] complex. Both complexes were characterized using single-crystal X-ray diffraction, magnetic measurements, 57Fe Mössbauer spectroscopy, and cyclic voltammetry along with high-level ab-initio calculations. The results provide a new view on a range of factors controlling the ground-state electronic configuration and structural diversity of homoleptic diiron(II,II) complexes. Interestingly, the Mayer bond orders for the Fe-Fe interactions are significantly lower than 1 and equal to 0.15 and 0.28 for [Fe2(μ-DPhF)4] and [Fe(μ-DTolF)3Fe(κ2-DTolF)], respectively.en
dc.description.sponsorshipNational Science Centre: OPUS 2017/25/B/ST5/02484 OPUS 2021/41/B/ST4/04414 2018/30/E/ST4/00004 Sonata Bis 2016/22/E/ST5/00055 Interdisciplinary Centre for Mathematical and Computational Modelling in Warsaw: grants G70-21 and GB79-5en
dc.identifier.citationK. Korona, M. Terlecki, I. Justyniak, M. Magott, J. Żukrowski, A. Kornowicz, D. Pinkowicz, A. Kubas, J. Lewiński, Chem. Eur. J. 2022, 28, e202200620. https://doi.org/10.1002/chem.202200620en
dc.identifier.doi10.1002/chem.202200620
dc.identifier.issn1521-3765
dc.identifier.urihttps://open.icm.edu.pl/handle/123456789/21898
dc.language.isoen
dc.publisherWileyen
dc.rightsDozwolony użytek*
dc.subjectab initio calculationsen
dc.subjectironen
dc.subjectelectronic structureen
dc.subjectmagnetic propertiesen
dc.subjectmetal-metal interactionsen
dc.titleA new look at molecular and electronic structure of homoleptic diiron(II,II) complexes with N,N-bidentate ligands: Combined experimental and theoretical studyen
dc.typearticleen
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