Influence of HF2− geometry on magnetic interactions elucidated from polymorphs of the metal–organic framework [Ni(HF2)(pyz)2]PF6 (pyz = pyrazine)

Jamie L. Manson; Kimberly E. Carreiro; Saul H. Lapidus; Peter W. Stephens; Paul A. Goddard; Rico E. Del Sesto; Jesper Bendix; Saman Ghannadzadeh; Isabel Franke; John Singleton; Tom Lancaster; Johannes S. Möller; Peter J. Baker; Francis L. Pratt; Stephen J. Blundell; Jinhee Kang; Changhoon Lee; Myung-Hwan Whangbo

doi:10.1039/C2DT30113J

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Dalton Transactions

Issue 24, 2012

The international journal for inorganic, organometallic and bioinorganic chemistry

Impact Factor 3.838 48 Issues per Year Indexed in MEDLINE

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Influence of HF₂⁻ geometry on magnetic interactions elucidated from polymorphs of the metal–organic framework [Ni(HF₂)(pyz)₂]PF₆ (pyz = pyrazine)

Jamie L. Manson,*^a Kimberly E. Carreiro,^a Saul H. Lapidus,^b Peter W. Stephens,^b^c Paul A. Goddard,^d Rico E. Del Sesto,^e Jesper Bendix,^f Saman Ghannadzadeh,^d Isabel Franke,^d John Singleton,^g Tom Lancaster,^d Johannes S. Möller,^d Peter J. Baker,^h Francis L. Pratt,^h Stephen J. Blundell,^d Jinhee Kang,ⁱ Changhoon Leeⁱ and Myung-Hwan Whangboⁱ

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Department of Chemistry and Biochemistry, Eastern Washington University, 226 Science, Cheney, USA
E-mail: jmanson@ewu.edu ;
Fax: +(509)359-6973 ;
Tel: +(509)359-2878

Department of Physics and Astronomy, State University of New York, Stony Brook, USA

Photon Sciences Directorate, Brookhaven National Laboratory, Upton, USA

Clarendon Laboratory, Department of Physics, University of Oxford, Oxford OX1 3PU, UK

MPA, Los Alamos National Laboratory, Los Alamos, USA

Department of Chemistry, University of Copenhagen, Copenhagen DK-2100, Denmark

NHMFL, Los Alamos National Laboratory, Los Alamos, USA

ISIS Pulsed Muon Facility, Rutherford-Appleton Laboratory, Chilton, UK

ⁱ

Department of Chemistry, North Carolina State University, Raleigh, USA

Dalton Trans., 2012,41, 7235-7243

DOI: 10.1039/C2DT30113J
Received 16 Jan 2012, Accepted 03 Apr 2012
First published online 05 Apr 2012

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A tetragonal polymorph of [Ni(HF₂)(pyz)₂]PF₆ (designated β) is isomorphic to its SbF₆-congener at 295 K and features linear Ni–FHF–Ni pillars. Enhancements in the spin exchange (J_FHF = 7.7 K), Néel temperature (T_N = 7 K), and critical field (B_c = 24 T) were found relative to monoclinic α-PF₆. DFT reveals that the HF₂⁻ bridges are significantly better mediators of magnetic exchange than pyz (J_pyz), where J_FHF ≈ 3J_pyz, thus leading to quasi-1D behavior. Spin density resides on all atoms of the HF₂⁻ bridge whereas N-donor atoms of the pyz ring bear most of the density.

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Influence of HF₂⁻ geometry on magnetic interactions elucidated from polymorphs of the metal–organic framework [Ni(HF₂)(pyz)₂]PF₆ (pyz = pyrazine)

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Influence of HF2− geometry on magnetic interactions elucidated from polymorphs of the metal–organic framework [Ni(HF2)(pyz)2]PF6 (pyz = pyrazine)

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Influence of HF₂⁻ geometry on magnetic interactions elucidated from polymorphs of the metal–organic framework [Ni(HF₂)(pyz)₂]PF₆ (pyz = pyrazine)