Evolution of the structures and magnetic properties of the manganese dicarboxylates, Mn2(CO2(CH2)nCO2)(OH)2 and Mn4(CO2(CH2)nCO2)3(OH)2

Saines, Paul J.; Jain, Prashant K.; Cheetham, Anthony K.

doi:10.1039/c1sc00253h

Cited by 20 publications

(29 citation statements)

References 67 publications

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“…23,24 The Mn 2 (H 2 O)(CO 2 (CH 2 ) 4 CO 2 ) 2 structure reported in ref. In the present case we predict a transition from the AFM to the FM state at 100 K, however this is above the temperature where the transition to a disordered state is predicted to happen (10-18 K).…”

Section: Unit Cell Parametersmentioning

confidence: 98%

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Magnetoelastic coupling in the cobalt adipate metal–organic framework from quasi-harmonic lattice dynamics

2015

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Magnetic interactions in hybrid materials are poorly understood compared to those in purely inorganic materials. The high flexibility of many metal-organic systems introduces a strong temperature dependence of the magnetic exchange interactions owing to changes in the crystal structure. Here, we study the cobalt adipate system, for which anisotropic thermal expansion was recently shown to be a result of magnetoelastic coupling. The combination of density functional theory with quasi-harmonic lattice dynamics is shown to be a powerful tool for describing temperature dependent thermodynamic potentials that determine magnetic interactions. It is demonstrated that the effect of phonons can be sufficient to switch the preference for ferromagnetic versus antiferromagnetic ordering. † Electronic supplementary information (ESI) available: .gif files of selected phonon modes. Optimised structures and output from phonon calculations can be retrieved from https://github.com/WMD-Bath/Phonons. See

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Section: Unit Cell Parametersmentioning

confidence: 98%

“…In the present case we predict a transition from the AFM to the FM state at 100 K, however this is above the temperature where the transition to a disordered state is predicted to happen (10-18 K). 23. This could be achieved by a stronger magnetic coupling, e.g.…”

Section: Unit Cell Parametersmentioning

confidence: 99%

Magnetoelastic coupling in the cobalt adipate metal–organic framework from quasi-harmonic lattice dynamics

2015

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“…As a third example, we will discuss the noncollinear antiferromagnet material manganese dicarboxylate C 2 H 3 MnO 3 [70] (OMDB-ID 11283, cod-id 1515486), with results displayed in Fig. 5.…”

Section: Resultsmentioning

confidence: 99%

Spin wave excitations of magnetic metalorganic materials

Hellsvik

Pérez

Geilhufe

et al. 2020

Phys. Rev. Materials

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The Organic Materials Database (OMDB) is an open database hosting about 22,000 electronic band structures, density of states and other properties for stable and previously synthesized 3dimensional organic crystals. The web interface of the OMDB offers various search tools for the identification of novel functional materials such as band structure pattern matching and density of states similarity search. In this work the OMDB is extended to include magnetic excitation properties. For inelastic neutron scattering we focus on the dynamical structure factor S(Q, ω) which contains information on the excitation modes of the material. We introduce a new dataset containing atomic magnetic moments and Heisenberg exchange parameters for which we calculate the spin wave spectra and dynamic structure factor with linear spin wave theory and atomistic spin dynamics. We thus develop the materials informatics tools to identify novel functional organic and metalorganic magnets.

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“…The hexanuclear core of 5 can be considered as two identical triangular fragments {Mn3(OH)(Piv)3(pym)2} linked by four carboxylic acid groups (two µ2-Piv and two µ3-Piv) ( Figure 4a). In each trinuclear fragment Mn II ions are linked by µ3-OH (bond lengths Mn-O are equal to 2.049(2)-2.184(2) Å), and the O atom is located on 0.66(2) Å above the Mn1Mn2Mn3 plane, which can be an additional proof that the central oxygen atom belongs to a µ3-hydroxo group rather than a µ3-oxo (Mn3(µ3-O) unit that is expected to be planar [67][68][69][70]). One µ-O2C bridging group links Mn1 and Mn2, and two µ2-O2C groups link Mn1 with Mn3 (bond lengths Mn-O(Piv) and lie in the 2.095 3…”

Section: Compoundmentioning

confidence: 99%

Versatile Reactivity of MnII Complexes in Reactions with N-Donor Heterocycles: Metamorphosis of Labile Homometallic Pivalates vs. Assembling of Endurable Heterometallic Acetates

et al. 2021

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Reaction of 2,2′-bipyridine (2,2′-bipy) or 1,10-phenantroline (phen) with [Mn(Piv)2(EtOH)]n led to the formation of binuclear complexes [Mn2(Piv)4L2] (L = 2,2′-bipy (1), phen (2); Piv- is the anion of pivalic acid). Oxidation of 1 or 2 by air oxygen resulted in the formation of tetranuclear MnII/III complexes [Mn4O2(Piv)6L2] (L = 2,2′-bipy (3), phen (4)). The hexanuclear complex [Mn6(OH)2(Piv)10(pym)4] (5) was formed in the reaction of [Mn(Piv)2(EtOH)]n with pyrimidine (pym), while oxidation of 5 produced the coordination polymer [Mn6O2(Piv)10(pym)2]n (6). Use of pyrazine (pz) instead of pyrimidine led to the 2D-coordination polymer [Mn4(OH)(Piv)7(µ2-pz)2]n (7). Interaction of [Mn(Piv)2(EtOH)]n with FeCl3 resulted in the formation of the hexanuclear complex [MnII4FeIII2O2(Piv)10(MeCN)2(HPiv)2] (8). The reactions of [MnFe2O(OAc)6(H2O)3] with 4,4′-bipyridine (4,4′-bipy) or trans-1,2-(4-pyridyl)ethylene (bpe) led to the formation of 1D-polymers [MnFe2O(OAc)6L2]n·2nDMF, where L = 4,4′-bipy (9·2DMF), bpe (10·2DMF) and [MnFe2O(OAc)6(bpe)(DMF)]n·3.5nDMF (11·3.5DMF). All complexes were characterized by single-crystal X-ray diffraction. Desolvation of 11·3.5DMF led to a collapse of the porous crystal lattice that was confirmed by PXRD and N2 sorption measurements, while alcohol adsorption led to porous structure restoration. Weak antiferromagnetic exchange was found in the case of binuclear MnII complexes (JMn-Mn = −1.03 cm−1 for 1 and 2). According to magnetic data analysis (JMn-Mn = −(2.69 ÷ 0.42) cm−1) and DFT calculations (JMn-Mn = −(6.9 ÷ 0.9) cm−1) weak antiferromagnetic coupling between MnII ions also occurred in the tetranuclear {Mn4(OH)(Piv)7} unit of the 2D polymer 7. In contrast, strong antiferromagnetic coupling was found in oxo-bridged trinuclear fragment {MnFe2O(OAc)6} in 11·3.5DMF (JFe-Fe = −57.8 cm−1, JFe-Mn = −20.12 cm−1).

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Evolution of the structures and magnetic properties of the manganese dicarboxylates, Mn2(CO2(CH2)nCO2)(OH)2 and Mn4(CO2(CH2)nCO2)3(OH)2

Cited by 20 publications

References 67 publications

Magnetoelastic coupling in the cobalt adipate metal–organic framework from quasi-harmonic lattice dynamics

Magnetoelastic coupling in the cobalt adipate metal–organic framework from quasi-harmonic lattice dynamics

Spin wave excitations of magnetic metalorganic materials

Versatile Reactivity of MnII Complexes in Reactions with N-Donor Heterocycles: Metamorphosis of Labile Homometallic Pivalates vs. Assembling of Endurable Heterometallic Acetates

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