Journal ArticleDOI
Crystal and molecular structure, magnetic properties and scattered-wave description of the electronic structure of the hexanuclear octahedral clusters [Fe6(µ3-S)8(PEt3)6][PF6]n(n= 1 or 2)
Alessandro Bencini,Carlo A. Ghilardi,Stefano Midollini,Annabella Orlandini,Umberto Russo,Myriam G. Uytterhoeven,Claudia Zanchini +6 more
TLDR
The crystal structure of [Fe6(µ3-S)8(PEt3)6][PF6]2 has been determined by measuring the temperature variation of the magnetic susceptibility between 300 and 4.2 K, the field dependence of the magnetisation at three different temperatures in the range 2-10 K and the polycrystalline powder Mossbauer spectra at variable temperature.Abstract:
The crystal structure of [Fe6(µ3-S)8(PEt3)6][PF6]2 has been determined. It is isostructural with the parent tetraphenylborate complex. The electronic structures of [Fe6(µ3-S)8(PEt3)6][PF6] and of [Fe6(µ3-S)8(PEt3)6][PF6]2 have been investigated experimentally by measuring the temperature variation of the magnetic susceptibility between 300 and 4.2 K, the field dependence of the magnetisation at three different temperatures in the range 2–10 K and the polycrystalline powder Mossbauer spectra at variable temperature. The complex [Fe6(µ3-S)8(PEt3)6][PF6] possesses a S= 7/2 spin state well isolated from the excited states, while [Fe6(µ3-S)8(PEt3)6][PF6]2 shows a marked temperature dependence of the magnetic susceptibility. The magnetic structures of the complexes have been characterised empirically with the Heisenberg–Dirac–van Vleck exchange spin Hamiltonian. The nature of the magnetic states is rationalised in the framework of Xα-SW theory.read more
Citations
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Journal ArticleDOI
Exchange Coupling in Carboxylato‐Bridged Dinuclear Copper(II) Compounds: A Density Functional Study
TL;DR: Coupling constants calculated for some complete structures, as determined by X-ray diffraction, are in excellent agreement with experimental data, confirming the ability of the computational strategy used in this work to predict the coupling constant for compounds for which experimental data are not yet available.
Journal ArticleDOI
Structural Conversions of Synthetic and Protein-Bound Iron–Sulfur Clusters
Richard H. Holm,Wayne Lo +1 more
TL;DR: An extensive body of core conversions, many of which have not been recognized as such, are presented including those in biological systems and all structural core types are depicted, and all core conversions are diagrammatically summarized.
Book ChapterDOI
Electronic Structure and Magnetic Behavior in Polynuclear Transition‐Metal Compounds
Eliseo Ruiz,Santiago Alvarez,Antonio Rodríguez-Fortea,Pere Alemany,Yann Pouillon,Carlo Massobrio +5 more
Journal ArticleDOI
[(HL)2Fe6 (NCMe)m]n+ (m = 0, 2, 4, 6; N = -1, 0, 1, 2, 3, 4, 6): An electron-transfer series featuring octahedral Fe6 clusters supported by a hexaamide ligand platform
TL;DR: Several stepwise systematic metrical changes accompany oxidation state changes to the [Fe(6)] core, namely trans ligation of solvent molecules and variation in Mössbauer spectra, spin ground state, and intracluster Fe-Fe separation.
Journal ArticleDOI
Structure and bonding in face- and edgebridged octahedral transition metal clusters
Zhenyang Lin,Ian D. Williams +1 more
TL;DR: In this paper, a simple and unified picture based on the orbital interaction idea is developed to promote understanding of the complex molecular orbital levels in edge and face-bridged octahedral clusters.
References
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Book
International tables for X-ray crystallography
Norman Fordyce McKerron Henry,Lonsdale, Kathleen, Dame,John S. Kasper,Caroline H. MacGillavry,Gerard D. Rieck,James A. Ibers,Walter C. Hamilton +6 more
Journal ArticleDOI
An empirical method for correcting diffractometer data for absorption effects
N. Walker,David I. Stuart +1 more
TL;DR: In this article, a Fourier series in the polar angles of the incident and diffracted beam paths is used to model an absorption surface for the difference between the observed and calculated structure factors.
Journal ArticleDOI
Coherent X‐Ray Scattering for the Hydrogen Atom in the Hydrogen Molecule
TL;DR: In this paper, the x-ray form factors for a bonded hydrogen in the hydrogen molecule have been calculated for a spherical approximation to the bonded atom, and the corresponding complex scattering factors have also been calculated.