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Spin density maps i...
Spin density maps in the triplet ground state of Cu-2(t-Bupy)(4)(N-3)(2) (ClO4)(2) (t-bupy = p-tert-butylpyridine): A polarized neutron diffraction study
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Aebersold, M. A. (författare)
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Gillon, B. (författare)
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Plantevin, O. (författare)
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Pardi, L. (författare)
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Kahn, O. (författare)
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Bergerat, P. (författare)
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von Seggern, I. (författare)
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Tuczek, F. (författare)
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- Öhrström, Lars, 1963 (författare)
- Chalmers tekniska högskola,Chalmers University of Technology
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Grand, A. (författare)
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Lelievre-Berna, E. (författare)
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(creator_code:org_t)
- 1998
- 1998
- Engelska.
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Ingår i: Journal of the American Chemical Society. ; 120:21, s. 5238-5245
- Relaterad länk:
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https://research.cha...
Abstract
Ämnesord
Stäng
- This paper is devoted to the determination of the spin distribution in the spin triplet ground state of [Cu-2(t-Bupy)(4)(N-3)(2)](ClO4)(2), With t-Bupy = p-tert-butylpyridine. The crystal structure, previously solved at room temperature from X-ray diffraction, has been redetermined at 18 K from unpolarized neutron diffraction. The structure consists of binuclear cations in which Cu2+ ions are doubly bridged by azido groups in the 1,1-fashion, and noncoordinated perchlorate anions. The experimental spin distribution has been determined from polarized neutron diffraction (PND) at 1.6 K under 50 kOe. The spin populations have been found to be strongly positive on the Cu2+ ions, weakly positive on the terminal and bridging nitrogen atoms of the azido groups as well as on the nitrogen atoms of the t-Bupy ligands, and weakly negative on the central nitrogen atoms of the N-3(-) bridges. The PND results have been discussed. The spin distribution in [Cu-2(t-Bupy)(4)(N-3)2](ClO4)(2) has been analyzed as resulting from a spin delocalization from the Cu2+ ions toward the azido bridges, to which a spin polarization effect within the azido pi orbitals is superimposed. The experimental data have been compared to the results of DFT calculations. The spin density map is qualitatively reproduced; however, the DFT calculations overestimate the spin delocalization from the Cu2+ ions toward the peripheral and bridging ligands.
Ämnesord
- NATURVETENSKAP -- Kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences (hsv//eng)
Nyckelord
- magnetostructural correlations
- azido
- exchange
- compound
- crystal-structures
- end
- electron-paramagnetic-res
- perchlorate
- bridging ligand
- copper(ii) dinuclear complex
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Aebersold, M. A.
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Gillon, B.
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Plantevin, O.
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Pardi, L.
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Kahn, O.
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Bergerat, P.
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visa fler...
-
von Seggern, I.
-
Tuczek, F.
-
Öhrström, Lars, ...
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Grand, A.
-
Lelievre-Berna, ...
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visa färre...
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Chalmers tekniska högskola