Molecular magnets and surfaces: A promising marriage. A DFT insight

Caneschi, Andréa; Gatteschi, Dante; Totti, Federico

doi:10.1016/j.ccr.2014.11.016

Cited by 59 publications

(48 citation statements)

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“…41 (a) (b) (c) (CH 3 CO 2 ) 6 (thme) 2 (H 2 tea) 2 ] (15) (here tmp=1,1,1-tris(hydroxymethyl)propane and thme=1,1,1-tris(hydroxymethyl)ethane) (see Figure 5a and 5b) help to determine the nature of the ground state as it could not be determined unambiguously from experimental data. It (27) and {Na[Mn 7 (N 3 ) 6 (teaH) 6 ]} n (28), (See The computed J values along with the adapted exchange scheme are shown in Figure 7a. All the computed J values are weakly ferromagnetic or antiferromagnetic and particular interest here is the Mn III -Mn III interaction present at the centre of the cluster.…”

Section: Exploring Isotropic J In Mn Polynuclear Complexesmentioning

confidence: 99%

Modelling spin Hamiltonian parameters of molecular nanomagnets

Gupta

Rajaraman

2016

Chem. Commun.

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Molecular nanomagnets encompass a wide range of coordination complexes possessing several potential applications. A formidable challenge in realizing these potential applications lies in controlling the magnetic properties of these clusters. Microscopic spin Hamiltonian (SH) parameters describe the magnetic properties of these clusters, and viable ways to control these SH parameters are highly desirable. Computational tools play a proactive role in this area, where SH parameters such as isotropic exchange interaction (J), anisotropic exchange interaction (Jx, Jy, Jz), double exchange interaction (B), zero-field splitting parameters (D, E) and g-tensors can be computed reliably using X-ray structures. In this feature article, we have attempted to provide a holistic view of the modelling of these SH parameters of molecular magnets. The determination of J includes various class of molecules, from di- and polynuclear Mn complexes to the {3d-Gd}, {Gd-Gd} and {Gd-2p} class of complexes. The estimation of anisotropic exchange coupling includes the exchange between an isotropic metal ion and an orbitally degenerate 3d/4d/5d metal ion. The double-exchange section contains some illustrative examples of mixed valance systems, and the section on the estimation of zfs parameters covers some mononuclear transition metal complexes possessing very large axial zfs parameters. The section on the computation of g-anisotropy exclusively covers studies on mononuclear Dy(III) and Er(III) single-ion magnets. The examples depicted in this article clearly illustrate that computational tools not only aid in interpreting and rationalizing the observed magnetic properties but possess the potential to predict new generation MNMs.

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Section: Exploring Isotropic J In Mn Polynuclear Complexesmentioning

confidence: 99%

Modelling spin Hamiltonian parameters of molecular nanomagnets

Gupta

Rajaraman

2016

Chem. Commun.

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“…The synthesis of new coordination compounds including polymers, metal organic frameworks, or inorganic‐organic hybrid compounds is still an important field in coordination chemistry because many of them have some potential for future applications . In most cases coordination compounds are synthesized from solution, but there are also some examples, in which such compounds were prepared by solid‐state routes, like, e.g.…”

Section: Introductionmentioning

confidence: 99%

Zn(NCS)₂‐3‐cyanopyridine Coordination Compounds: Synthesis, Crystal Structures, and Thermal Properties

Jochim

Jeß

Näther

2018

Zeitschrift anorg allge chemie

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The reaction of different stoichiometric amounts of Zn(NCS) 2 with 3-cyanopyridine in different solvents leads to the formation of several new coordination compounds, which were structurally characterized and investigated for their thermal behavior. In Zn(NCS) 2 (3-cyanopyridine) 4 (1) and Zn(NCS) 2 (3-cyanopyridine) 2 (H 2 O) 2 · (3-cyanopyridine) 2 (2) the zinc cations are octahedrally coordinated by two terminally N-bonded thiocyanate anions and four 3-cyanopyridine (1) or two 3-cyanopyridine and two water molecules (2) within slightly distorted octahedra. Zn(NCS) 2 (3-cyanopyridine) 2 (3) and Zn(NCS) 2 (3cyanopyridine) 2 ·(H 2 O) 0.5 (3-H 2 O) also form discrete complexes but 212 with tetrahedrally coordinated Zn cations. Upon heating compound 1 decomposes without the formation of any intermediate compound. In contrast, compound 2 loses the water molecules in the first step and transforms into compound 1. Surprisingly, upon further heating a second TG step is observed, in which compound 3 is formed as an intermediate, which is not observed if compound 1 is heated directly. The tetrahedral complex 3 melts leading to the formation of an amorphous phase. If the hemihydrate 3-H 2 O is heated, it transforms into 3 via melting and crystallization but there are hints that a metastable phase might form as intermediate on water removal.

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“…For this purpose, structure-property relationships are investigated systematically and strategies for a rational construction of their crystal structures are required. Compounds that consist of paramagnetic metal cations are of particular interest because they can show different magnetic properties and thus it is not surprising that an increasing number of new compounds were recently reported [5][6][7][8][9][10][11][12][13][14]. One group of these compounds are transition metal thiocyanato coordination polymers, which show a variety of different coordination modes including the terminal and the bridging coordination, with the latter being of special importance because cooperative magnetic properties can be expected [15][16][17][18][19][20][21][22][23][24][25][26][27][28][29][30][31][32][33][34].…”

Section: Introductionmentioning

confidence: 99%

Synthesis, Structures and Properties of Cobalt Thiocyanate Coordination Compounds with 4-(hydroxymethyl)pyridine as Co-ligand

et al. 2016

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Abstract:Reaction of Co(NCS) 2 with 4-(hydroxymethyl)pyridine (hmpy) leads to the formation of six new coordination compounds with the composition [Co(NCS) 2 (hmpy) (4) and [Co(NCS) 2 (hmpy) 2 ] n (5). They were characterized by single crystal and powder X-ray diffraction experiments, thermal and elemental analysis, IR and magnetic measurements. Compound 1 and 1-H 2 O form discrete complexes, in which the Co(II) cations are octahedrally coordinated by two terminal thiocyanato anions and four 4-(hydroxymethyl)pyridine ligands. Discrete complexes were also observed for compounds 2 and 3 where two of the hmpy ligands were substituted by solvent, either water (3) or ethanol (2). In contrast, in compounds 4 and 5, the Co(II) cations are linked into chains by bridging 4-(hydroxymethyl)pyridine ligands. The phase purity was checked with X-ray powder diffraction. Thermogravimetric measurements showed that compound 3 transforms into 5 upon heating, whereas the back transformation occurs upon resolvation. Magnetic measurements did not show any magnetic exchange via the hmpy ligand for compound 5.

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Molecular magnets and surfaces: A promising marriage. A DFT insight

Cited by 59 publications

References 160 publications

Modelling spin Hamiltonian parameters of molecular nanomagnets

Modelling spin Hamiltonian parameters of molecular nanomagnets

Zn(NCS)₂‐3‐cyanopyridine Coordination Compounds: Synthesis, Crystal Structures, and Thermal Properties

Synthesis, Structures and Properties of Cobalt Thiocyanate Coordination Compounds with 4-(hydroxymethyl)pyridine as Co-ligand

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Molecular magnets and surfaces: A promising marriage. A DFT insight

Cited by 59 publications

References 160 publications

Modelling spin Hamiltonian parameters of molecular nanomagnets

Modelling spin Hamiltonian parameters of molecular nanomagnets

Zn(NCS)2‐3‐cyanopyridine Coordination Compounds: Synthesis, Crystal Structures, and Thermal Properties

Synthesis, Structures and Properties of Cobalt Thiocyanate Coordination Compounds with 4-(hydroxymethyl)pyridine as Co-ligand

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Zn(NCS)₂‐3‐cyanopyridine Coordination Compounds: Synthesis, Crystal Structures, and Thermal Properties