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

被引：16

作者：

Manson, Jamie L. ^{[1
]}

Carreiro, Kimberly E. ^{[1
]}

Lapidus, Saul H. ^{[2
]}

Stephens, Peter W. ^{[2
,3
]}

Goddard, Paul A. ^{[4
]}

Del Sesto, Rico E. ^{[6
]}

Bendix, Jesper ^{[5
]}

Ghannadzadeh, Saman ^{[4
]}

Franke, Isabel ^{[4
]}

Singleton, John ^{[7
]}

Lancaster, Tom ^{[4
]}

Moeller, Johannes S. ^{[4
]}

Baker, Peter J. ^{[8
]}

Pratt, Francis L. ^{[8
]}

Blundell, Stephen J. ^{[4
]}

Kang, Jinhee ^{[9
]}

Lee, Changhoon ^{[9
]}

Whangbo, Myung-Hwan ^{[9
]}

机构：

[1] Eastern Washington Univ, Dept Chem & Biochem, Cheney, WA 99004 USA

[2] SUNY Stony Brook, Dept Phys & Astron, Stony Brook, NY 11794 USA

[3] Brookhaven Natl Lab, Photon Sci Directorate, Upton, NY 11973 USA

[4] Univ Oxford, Dept Phys, Clarendon Lab, Oxford OX1 3PU, England

[5] Univ Copenhagen, Dept Chem, DK-2100 Copenhagen, Denmark

[6] Los Alamos Natl Lab, MPA, Los Alamos, NM 87545 USA

[7] Los Alamos Natl Lab, NHMFL, Los Alamos, NM 87545 USA

[8] Rutherford Appleton Lab, ISIS Pulsed Muon Facil, Didcot OX11 0QX, Oxon, England

[9] N Carolina State Univ, Dept Chem, Raleigh, NC 27695 USA

来源：

DALTON TRANSACTIONS | 2012年 / 41卷 / 24期

基金：

英国工程与自然科学研究理事会; 美国国家科学基金会;

关键词：

THEORETICAL CHARACTERIZATION; HALDANE-GAP; MODEL; FIELD; COMPLEXES; LIGANDS; SYSTEMS; PARAMETERS; SPECTRA;

D O I：

10.1039/c2dt30113j

中图分类号：

O61 [无机化学];

学科分类号：

070301 ; 081704 ;

摘要：

A tetragonal polymorph of [Ni(HF2)(pyz)(2)]PF6 (designated beta) 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), Neel temperature (T-N = 7 K), and critical field (B-c = 24 T) were found relative to monoclinic alpha-PF6. DFT reveals that the HF2- bridges are significantly better mediators of magnetic exchange than pyz (J(pyz)), where J(FHF) approximate to 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.

引用

页码：7235 / 7243

页数：9

共 15 条

[1] Polymorphism in the quasi-1D quantum magnet, [Ni(HF2)(pyz)2]PF6
Lapidus, Saul H.
Manson, Jamie L.
Carreiro, Kimberly E.
Stephens, Peter W.
ACTA CRYSTALLOGRAPHICA A-FOUNDATION AND ADVANCES, 2011, 67 : C703 - C703
[2] [Cu(HF2)(pyz)2]BF4 (pyz=pyrazine):: long-range magnetic ordering in a pseudo-cubic coordination polymer comprised of bridging HF2- and pyrazine ligands
Manson, Jamie L.
Conner, Marianne M.
Schlueter, John A.
Lancaster, Tom
Blundell, Stephen J.
Brooks, Michael L.
Pratt, Francis L.
Papageorgiou, Thomas
Bianchi, Andreas D.
Wosnitza, Jochen
Whangbo, Myung-Hwan
CHEMICAL COMMUNICATIONS, 2006, (47) : 4894 - 4896
[3] Structural, Electronic, and Magnetic Properties of Quasi-1D Quantum Magnets [Ni(HF2)(pyz)2]X (pyz = pyrazine; X = PF6-, SbF6-) Exhibiting Ni-FHF-Ni and Ni-pyz-Ni Spin Interactions
Manson, Jamie L.
Lapidus, Saul H.
Stephens, Peter W.
Peterson, Peter K.
Carreiro, Kimberly E.
Southerland, Heather I.
Lancaster, Tom
Blundell, Stephen J.
Steele, Andrew J.
Goddard, Paul A.
Pratt, Francis L.
Singleton, John
Kohama, Yoshimitsu
McDonald, Ross D.
Del Sesto, Rico E.
Smith, Nickolaus A.
Bendix, Jesper
Zvyagin, Sergei A.
Kang, Jinhee
Lee, Changhoon
Whangbo, Myung-Hwan
Zapf, Vivien S.
Plonczak, Alex
INORGANIC CHEMISTRY, 2011, 50 (13) : 5990 - 6009
[4] Crystal Structure and Antiferromagnetic Ordering of Quasi-2D [Cu(HF2)(pyz)2]TaF6 (pyz=pyrazine)
J. L. Manson
J. A. Schlueter
R. D. McDonald
J. Singleton
Journal of Low Temperature Physics, 2010, 159 : 15 - 19
[5] Magnetic properties of the quasi-two-dimensional S=1/2 Heisenberg antiferromagnet [Cu(pyz)2(HF2)]PF6
Cizmar, E.
Zvyagin, S. A.
Beyer, R.
Uhlarz, M.
Ozerov, M.
Skourski, Y.
Manson, J. L.
Schlueter, J. A.
Wosnitza, J.
PHYSICAL REVIEW B, 2010, 81 (06):
[6] Crystal Structure and Antiferromagnetic Ordering of Quasi-2D [Cu(HF2)(pyz)2]TaF6 (pyz=pyrazine)
Manson, J. L.
Schlueter, J. A.
McDonald, R. D.
Singleton, J.
JOURNAL OF LOW TEMPERATURE PHYSICS, 2010, 159 (1-2) : 15 - 19
[7] Synthesis and structural investigation of the compounds containing HF2- anions:: Ca(HF2)2, Ba4F4(HF2)(PF6)3 and Pb2F2(HF2)(PF6)
Bunic, Tina
Tramsek, Melita
Goreshnik, Evgeny
Zemva, Boris
JOURNAL OF SOLID STATE CHEMISTRY, 2008, 181 (09) : 2318 - 2324
[8] Spin-Lattice Coupling in [Ni(HF2)(pyrazine)2]SbF6 Involving the HF2- Superexchange Pathway
O'Neal, Kenneth R.
Holinsworth, Brian S.
Chen, Zhiguo
Peterson, Peter K.
Carreiro, Kimberly E.
Lee, Changhoon
Manson, Jamie L.
Whangbo, Myung-Hwan
Li, Zhigiang
Liu, Zhenxian
Musfeldt, Janice L.
INORGANIC CHEMISTRY, 2016, 55 (23) : 12172 - 12178
[9] High-Field Magnetization Study of [Cu(pyz)2(HF2)]PF6: An S=1/2 Quasi-two-dimensional Heisenberg Magnet
Cizmar, E.
Ozerov, M.
Skourski, Y.
Zvyagin, S. A.
Schlueter, J. A.
Manson, J. L.
Wosnitza, J.
JOURNAL OF LOW TEMPERATURE PHYSICS, 2010, 159 (1-2) : 92 - 95
[10] Highly stable mesoporous Co/Ni mixed metal-organic framework [Co/Ni(μ3-tp)2(μ2-pyz)2] for Co (II) heavy metal ions (HMIs) remediation
Moradi, Ehsan
Salehi, Mohammad Mehdi
Maleki, Ali
HELIYON, 2024, 10 (15)

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