Out-of-equilibrium charge density distribution of spin crossover complexes from steady-state photocrystallographic measurements: experimental methodology and results
LEGRAND, Vincent
Institut Laue-Langevin [ILL]
Cristallographie, Résonance Magnétique et Modélisations [CRM2]
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Institut Laue-Langevin [ILL]
Cristallographie, Résonance Magnétique et Modélisations [CRM2]
LEGRAND, Vincent
Institut Laue-Langevin [ILL]
Cristallographie, Résonance Magnétique et Modélisations [CRM2]
< Réduire
Institut Laue-Langevin [ILL]
Cristallographie, Résonance Magnétique et Modélisations [CRM2]
Langue
en
Article de revue
Ce document a été publié dans
Zeitschrift für Kristallographie - Crystalline Materials. 2008, vol. 223, n° 4-5, p. 235-249
De Gruyter
Résumé en anglais
The electron density distribution of a light-induced molecular excited state, i.e. the high spin metastable state of [Fe(phen)2(NCS)2], was determined from steady-state photocrystallographic measurements. We defined the ...Lire la suite >
The electron density distribution of a light-induced molecular excited state, i.e. the high spin metastable state of [Fe(phen)2(NCS)2], was determined from steady-state photocrystallographic measurements. We defined the experimental conditions under which the accuracy of the measured diffraction data is compatible with an electron density analysis. These include: (i) a large structural and electronic contrast between high spin (HS) and low spin (LS) states, (ii) an efficient photoconversion under light irradiation and (iii) slow relaxation of the HS metastable state. Multipolar modeling of the electron density yielded a deformation density and 3d-orbital populations for Fe(II) characteristic of a high spin (t2g4eg2) electron configuration and support the assumption of significant σ-donation and π-backbonding of the Fe—N interactions. The electron density distribution in the intermolecular regions confirms anisotropic intermolecular interactions with possibly a layer topology parallel to the orthorhombic (ab) plane, related to the system cooperativity.< Réduire
Mots clés en anglais
Photocrystallography
Molecular magnetic material
Electron density
Spin crossover
Origine
Importé de halUnités de recherche