Polarized neutron diffraction study of the spin density distribution in an indolinonic nitroxide radical

Caciuffo, R.; Francescangeli, O.; Greci, Lucedio; Melone, S.; Gillon, B.; Amoretti, G.

doi:10.1016/0921-4526(92)90665-f

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Physica B: Condensed Matter

1992

DOI: 10.1016/0921-4526(92)90665-f

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Polarized neutron diffraction study of the spin density distribution in an indolinonic nitroxide radical

R. Caciuffo

O. Francescangeli

Lucedio Greci

et al.

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Cited by 2 publications

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“…Such a study has been previously reported for an EO [24] compound, but not for an EE system, despite the relevant information it may bring with respect to spin delocalization. [24,[38][39][40][41][42][43] We also performed complementary spin-density calculations using the DFT formalism. We also carried out correlated ab initio calculations to obtain information on the electronic mechanism of the magnetic interaction.…”

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Ferromagnetic Interaction in an Asymmetric End‐to‐End Azido Double‐Bridged Copper(II) Dinuclear Complex: A Combined Structure, Magnetic, Polarized Neutron Diffraction and Theoretical Study

Aronica

Jeanneau

Moll

et al. 2007

Chemistry A European J

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A new end-to-end azido double-bridged copper(II) complex [Cu(2)L(2)(N(3))2] (1) was synthesized and characterized (L=1,1,1-trifluoro-7-(dimethylamino)-4-methyl-5-aza-3-hepten-2-onato). Despite the rather long Cu-Cu distance (5.105(1) A), the magnetic interaction is ferromagnetic with J= +16 cm(-1) (H=-JS(1)S(2)), a value that has been confirmed by DFT and high-level correlated ab initio calculations. The spin distribution was studied by using the results from polarized neutron diffraction. This is the first such study on an end-to-end system. The experimental spin density was found to be localized mainly on the copper(II) ions, with a small degree of delocalization on the ligand (L) and terminal azido nitrogens. There was zero delocalization on the central nitrogen, in agreement with DFT calculations. Such a picture corresponds to an important contribution of the d(x2-y2) orbital and a small population of the d(z2) orbital, in agreement with our calculations. Based on a correlated wavefunction analysis, the ferromagnetic behavior results from a dominant double spin polarization contribution and vanishingly small ionic forms.

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confidence: 99%

Ferromagnetic Interaction in an Asymmetric End‐to‐End Azido Double‐Bridged Copper(II) Dinuclear Complex: A Combined Structure, Magnetic, Polarized Neutron Diffraction and Theoretical Study

Aronica

Jeanneau

Moll

et al. 2007

Chemistry A European J

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Structure, Magnetic Properties, Polarized Neutron Diffraction, and Theoretical Study of a Copper(II) Cubane

Aronica

Chumakov

Jeanneau

et al. 2008

Chemistry A European J

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The paper reports the synthesis, X-ray and neutron diffraction crystal structures, magnetic properties, high field-high frequency EPR (HF-EPR), spin density and theoretical description of the tetranuclear CuII complex [Cu4L4] with cubane-like structure (LH2=1,1,1-trifluoro-7-hydroxy-4-methyl-5-aza-hept-3-en-2-one). The simulation of the magnetic behavior gives a predominant ferromagnetic interaction J1 (+30.5 cm(-1)) and a weak antiferromagnetic interaction J2 (-5.5 cm(-1)), which correspond to short and long Cu-Cu distances, respectively, as evidence from the crystal structure [see formulate in text]. It is in agreement with DFT calculations and with the saturation magnetization value of an S=2 ground spin state. HF-EPR measurements at low temperatures (5 to 30 K) provide evidence for a negative axial zero-field splitting parameter D (-0.25+/-0.01 cm(-1)) plus a small rhombic term E (0.025+/-0.001 cm(-1), E/D = 0.1). The experimental spin distribution from polarized neutron diffraction is mainly located in the basal plane of the CuII ion with a distortion of yz-type for one CuII ion. Delocalization on the ligand (L) is observed but to a smaller extent than expected from DFT calculations.

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Polarized neutron diffraction study of the spin density distribution in an indolinonic nitroxide radical

Cited by 2 publications

References 10 publications

Ferromagnetic Interaction in an Asymmetric End‐to‐End Azido Double‐Bridged Copper(II) Dinuclear Complex: A Combined Structure, Magnetic, Polarized Neutron Diffraction and Theoretical Study

Ferromagnetic Interaction in an Asymmetric End‐to‐End Azido Double‐Bridged Copper(II) Dinuclear Complex: A Combined Structure, Magnetic, Polarized Neutron Diffraction and Theoretical Study

Structure, Magnetic Properties, Polarized Neutron Diffraction, and Theoretical Study of a Copper(II) Cubane

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