Magnetic ordering in TCNQ-based metal–organic frameworks with host–guest interactions

Zhang, Xuan; Saber, Mohamed R.; Prosvirin, Andrey V.; Reibenspies, Joseph; Sun, Lei; Ballesteros-Rivas, María F.; Zhao, Huaiqing; Dunbar, Kim R.

doi:10.1039/c5qi00128e

Cited by 62 publications

(45 citation statements)

References 61 publications

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“…The TCNX ligand accepts one electron to form a radical TCNX À oxidation state with an unpaired spin (S = 1/2), distributing over the whole molecule. 19 In Fe(TCNX) y molecular magnets, one Fe atom loses two electrons and forms Fe 2+ cations with four unpaired spins (S = 2), where the Fe 2+ cation coordinates with four -CRN radicals in Fe-TCNQ 20,21 (Fig. 1d) and six -CRN radicals in Fe-TCNE 18,22,23 (Fig.…”

Section: Introductionmentioning

confidence: 99%

Electron transfer induced magnetic ordering of metal-cyanide magnets

Huang

et al. 2020

Mater. Adv.

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Section: Introductionmentioning

confidence: 99%

Electron transfer induced magnetic ordering of metal-cyanide magnets

Huang

et al. 2020

Mater. Adv.

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“…TCNQ is useful to forms charge-transfer salts that can offer the development of new materials with high electrical conductivity. Such TCNQ infused materials have been recommended with potential applications in many applications areas, e.g., sensors and organic electronics [23]. Realizing the importance of IRMOF-1 as a novel porous molecule that can offer the development of many types of sensors, including those for gases, we have carried out the computational analysis of the effect of diffusion of TCNQ in IRMOF-1 on band structure and DOS.…”

Section: Resultsmentioning

confidence: 99%

Computational analysis to study the effect of infusion of Tetracyanoquinodimethane in zinc based metal-organic framework

Kuḿar

Kaur

Tankeshwar

et al. 2019

Mater. Res. Express

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The present study reports the computational analysis of band structures and density of state (DOS) profiles of a Tetracyanoquinodimethane (TCNQ) infused IRMOF-1 (Iso Reticular Metal-Organic Framework-1). IRMOF-1 is a zinc-based MOF and has been reported useful in literature for a variety of applications, including gas storage and sensing owing to its highly porous structure. We have adopted a SIESTA based computational investigation approach to investigate the tuning of the band structure and DOS of IRMOF-1 via the infusion of a redox active species, i.e., TCNQ. The results have highlighted that the doping of TCNQ in IRMOF-1 is useful for the realization of a novel material with an estimated band gap of 4.35 eV. The necessary computational steps involved various optimization steps, such as the optimization of mesh-cutoff, lattice constant, lattice volume, and conjugate gradient. These computation studies have thus established that an approach of doping IRMOF-1 with TCNQ can result in the development of a suitably functional porous material that can be further exploited as an ultrawide-bandgap semiconductor material or for the electrochemical sensing of different analytes, such as gases.

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“…These MOFs can absorb molecules, including redox active molecules, if their voids are compatible in size thus providing the capacity for gas storage and separation, catalysis and sensing . Several TCNQ‐based CPs have been reported with interesting 3D structures, magnetic and electronic properties . Other interesting applications in the catalysis area are described in ref …”

Section: Introductionmentioning

confidence: 99%

Electrochemical and Chemical Synthesis of [ZnTCNQF₄(DMF)₂]·2DMF – A 2D Network Coordination Polymer

Tran

Bay

et al. 2019

Eur J Inorg Chem

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The synthesis of the 2D network coordination polymer (CP) [ZnTCNQF 4 (DMF) 2 ]·2DMF by electrochemical and chemical approaches is reported. The electrochemistry of TCNQF 4 (TCNQF 4 = 2, 3,5,6-tetrafluoro-7,7,8,8-tetracyanoquinodimethane) in the presence of 0.1 M Zn 2+ (as the perchlorate salt) in an MeCN/DMF (MeCN = acetonitrile; DMF = dimethylformamide) solvent mixture (5 % DMF) yields the new CP. Under conditions of cyclic voltammetry, and in the presence of Zn 2+ , the TCNQF 4 1-/2diffusion controlled reduction process is replaced by a surface-based reaction derived from the title compound being formed on the electrode surface. This material also was prepared by the addition of a Zn 2+ solution (DMF) to a TCNQF 4 2solution (MeCN) prepared by bulk reductive electrolysis of neutral TCNQF 4 . Alternatively, reaction of Zn(ClO 4 ) 2 in DMF with Li 2 TCNQF 4 in MeOH forms colourless, highly crystal- [a]

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Magnetic ordering in TCNQ-based metal–organic frameworks with host–guest interactions

Abstract: Host–guest interactions between the TCNQ-based MOF and aromatic molecules have been found to modulate spontaneous magnetization behavior at low temperatures.

Cited by 62 publications

References 61 publications

Electron transfer induced magnetic ordering of metal-cyanide magnets

Electron transfer induced magnetic ordering of metal-cyanide magnets

Computational analysis to study the effect of infusion of Tetracyanoquinodimethane in zinc based metal-organic framework

Electrochemical and Chemical Synthesis of [ZnTCNQF₄(DMF)₂]·2DMF – A 2D Network Coordination Polymer

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Magnetic ordering in TCNQ-based metal–organic frameworks with host–guest interactions

Abstract: Host–guest interactions between the TCNQ-based MOF and aromatic molecules have been found to modulate spontaneous magnetization behavior at low temperatures.

Cited by 62 publications

References 61 publications

Electron transfer induced magnetic ordering of metal-cyanide magnets

Electron transfer induced magnetic ordering of metal-cyanide magnets

Computational analysis to study the effect of infusion of Tetracyanoquinodimethane in zinc based metal-organic framework

Electrochemical and Chemical Synthesis of [ZnTCNQF4(DMF)2]·2DMF – A 2D Network Coordination Polymer

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Product

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Electrochemical and Chemical Synthesis of [ZnTCNQF₄(DMF)₂]·2DMF – A 2D Network Coordination Polymer