Trinuclear {M1}CN{M2}2Complexes (M1= CrIII, FeIII, CoIII; M2= CuII, NiII, MnII). Are Single Molecule Magnets Predictable?

Atanasov, Mihail; Busche, Christoph; Comba, Peter; Hallak, Fadi El; Martin, Bodo; Rajaraman, Gopalan; Slageren, Joris van; Wadepohl, Hubert

doi:10.1021/ic800556c

Cited by 62 publications

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“…These molecules are thus a prototype of single-molecule paramagnets. As it will be shown by the experimental results, the Cu 6 ions via the bond to the central Co 3+ ion ͑Fig. 1͒.…”

Section: Introductionmentioning

confidence: 77%

“…In the case of high spin ground state and high magnetic anisotropy, quantum tunneling of magnetization and quantum coherence at low temperature have been observed, making these nanomagnets promising candidates for magnetic storage and quantum computing among other applications. 2,3 In this paper we present the magnetic properties of heptanuclear molecular magnets Cu 6 Fe and Cu 6 Co with very small intramolecular magnetic coupling. These molecules are thus a prototype of single-molecule paramagnets.…”

Section: Introductionmentioning

confidence: 99%

“…The results are presented in separate subsections for the magnetization, the electron paramagnetic resonance ͑EPR͒, the static and the dynamic NMR. Section IV contains a comparison between Cu 6 Fe and Cu 6 Co and a discussion of the results obtained with the different techniques and the relevant conclusions. 6 ͔ ͑H saldmen is the Schiff base resulted by reacting salicylaldehyde with N,N-dimethylethylenediamine as will be described elsewhere 4 ͒.…”

Section: Introductionmentioning

confidence: 99%

“…It is found that in Cu 6 Fe, whose magnetic core is constituted by six Cu 2+ ions and one Fe 3+ ion all with s =1/ 2, a weak ferromagnetic interaction between Cu 2+ moments through the central Fe 3+ ion with J = 0.14 K is present, while in Cu 6 Co the Co 3+ ion is diamagnetic and the weak interaction is antiferromagnetic with J = −1.12 K. The NMR spectra show the presence of nonequivalent groups of protons with a measurable contact hyperfine interaction consistent with a small admixture of s wave function with the d function of the magnetic ion. The NMR relaxation results are explained in terms of a single-ion ͑Cu 2+ , Fe 3+ , Co 3+ ͒ uncorrelated spin dynamics with an almost temperature-independent correlation time due to the weak magnetic exchange interaction.…”

mentioning

confidence: 99%

“…The magnetic properties and the spin dynamics of two molecular magnets have been investigated by magnetization and dc susceptibility measurements, electron paramagnetic resonance and proton nuclear magnetic resonance ͑NMR͒ over a wide range of temperatures ͑1.6-300K͒ at applied magnetic fields H = 0.5 and 1.5 T. The two molecular magnets consist of ͓ ͕Cu II ͑saldmen͒͑H 2 O͖͒ 6 ͕Fe III ͑CN͒ 6 ͖͔͑ClO 4 ͒ 3 ·8H 2 O in short Cu 6 Fe ͑here H saldmen is the Schiff base resulted by reacting salicylaldehyde with N,N-dimethylethylenediamine͒ and the analog compound with cobalt, Cu 6 Co. It is found that in Cu 6 Fe, whose magnetic core is constituted by six Cu 2+ ions and one Fe 3+ ion all with s =1/ 2, a weak ferromagnetic interaction between Cu 2+ moments through the central Fe 3+ ion with J = 0.14 K is present, while in Cu 6 Co the Co 3+ ion is diamagnetic and the weak interaction is antiferromagnetic with J = −1.12 K. The NMR spectra show the presence of nonequivalent groups of protons with a measurable contact hyperfine interaction consistent with a small admixture of s wave function with the d function of the magnetic ion.…”

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confidence: 99%

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Magnetic properties and spin dynamics in the single-molecule paramagnetsCu6FeandCu6Co

et al. 2009

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The magnetic properties and the spin dynamics of two molecular magnets have been investigated by magnetization and dc susceptibility measurements, electron paramagnetic resonance and proton nuclear magnetic resonance ͑NMR͒ over a wide range of temperatures ͑1.6-300K͒ at applied magnetic fields H = 0.5 and 1.5 T. 3+ ion with J = 0.14 K is present, while in Cu 6 Co the Co 3+ ion is diamagnetic and the weak interaction is antiferromagnetic with J = −1.12 K. The NMR spectra show the presence of nonequivalent groups of protons with a measurable contact hyperfine interaction consistent with a small admixture of s wave function with the d function of the magnetic ion. The NMR relaxation results are explained in terms of a single-ion ͑Cu 2+ , Fe 3+ , Co 3+ ͒ uncorrelated spin dynamics with an almost temperature-independent correlation time due to the weak magnetic exchange interaction. We conclude that the two molecular magnets studied here behave as single-molecule paramagnets with a very weak intramolecular interaction, almost on the order of the dipolar intermolecular interaction. Thus they represent a separate class of molecular magnets which differ from the single-molecule magnets investigated up to now, where the intramolecular interaction is much larger than the intermolecular one.

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“…These molecules are thus a prototype of single-molecule paramagnets. As it will be shown by the experimental results, the Cu 6 ions via the bond to the central Co 3+ ion ͑Fig. 1͒.…”

Section: Introductionmentioning

confidence: 77%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

mentioning

confidence: 99%

mentioning

confidence: 99%

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Magnetic properties and spin dynamics in the single-molecule paramagnetsCu6FeandCu6Co

et al. 2009

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Bispidine Coordination Chemistry

Comba

Kerscher

Schiek

2007

Progress in Inorganic Chemistry

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143

198

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Interpretation and Prediction of Properties of Transition Metal Coordination Compounds

Comba¹

2011

Modeling of Molecular Properties

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The discovery of transition metal complexes with novel properties is often based on serendipity, and the basis for the further development and optimization of such systems with specific properties is the careful analysis of experimental data. Important approaches in this process are classical methods derived from qualitative molecular orbital and ligand field theory, parameters related to donor-acceptor strengths, and concepts based on geometric and steric effects. The analysis of experimental data of novel systems, based on thorough electronic structure calculations, allows these novel systems to be interpreted and understood. As a result, new models and theories may emerge, possibly leading to rules on how the relevant properties of the new class of compounds may be further improved.There are also examples, where novel types of compounds or novel mechanistic ideas have emerged from theoretical studies; recent examples include the discovery of the first molecular Fe VI species [1], the experimental characterization of HgF 4 [2], the prediction and observation of multistate reactivity in iron-based oxygen activation [3,4], the discovery of an elusive, biologically relevant Cu-O 2 complex [5, 6], the investigation of copper-oxygen intermediates capable of hydroxylating arenes [7], and the search for the elusive high-spin Fe IV ¼O model system [8][9][10][11][12][13][14][15].Importantly, there is an increasing number of studies with a combination of preparative chemistry, the experimental investigation of molecular properties, theory, and modeling. In many areas, a thorough interpretation of experimental dataoften based on electronic structure calculations -has helped to create new models and rules, which then have inspired experimentalists to the synthesis and investigation of new compounds and reactions. The general approach described here, relies on the correlation of structures and properties, the possibility to enforce structures on transition metal centers by well-designed organic ligands and, specifically, a reliable structure prediction, leading to a combination of theory, structural modeling, and experiment [16,17].Modeling of Molecular Properties, First Edition. Edited by Peter Comba.

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Trinuclear {M¹}CN{M²}₂Complexes (M¹= Cr^III, Fe^III, Co^III; M²= Cu^II, Ni^II, Mn^II). Are Single Molecule Magnets Predictable?

Cited by 62 publications

References 71 publications

Magnetic properties and spin dynamics in the single-molecule paramagnetsCu6FeandCu6Co

Magnetic properties and spin dynamics in the single-molecule paramagnetsCu6FeandCu6Co

Bispidine Coordination Chemistry

Interpretation and Prediction of Properties of Transition Metal Coordination Compounds

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