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Can I read Electron Delocalization and Electrostatic Repulsion at the Origin of the Strong Spin Coupling in Mixed-Valence Keggin Polyoxometalates: Ab Initio Calculations of the One- and Two-Electron Processes on EtoBox?
Electron Delocalization and Electrostatic Repulsion at the Origin of the Strong Spin Coupling in Mixed-Valence Keggin Polyoxometalates: Ab Initio Calculations of the One- and Two-Electron Processes by Nicolas Suaud; Alejandro Gaita-Ariño; Juan Modesto Clemente-Juan; Eugenio Coronado is a Chemistry article available to read on EtoBox.
What is Electron Delocalization and Electrostatic Repulsion at the Origin of the Strong Spin Coupling in Mixed-Valence Keggin Polyoxometalates: Ab Initio Calculations of the One- and Two-Electron Processes about?
## Abstract We present here a general theoretical procedure to treat the problem of electron delocalization and magnetic interactions in high‐nuclearity mixed valence clusters based on polyoxometalates. The main interactions between the delocalized electrons of mixed‐valence polyoxometalate anions are extracted from valence spectroscopy ab initio calculations on embedded fragments. Electron transfer, magnetic coupling and exchange transfer parameters between nearest and next‐nearest‐neighbor metal ions, as well as the value of the electrostatic repulsion between pairs of metal ions are determined. These parameters are introduced in a model Hamiltonian that considers the whole anion. It thus provides macroscopic properties that should be compared with the experimental data. This method is applied to a two‐electron‐reduced polyoxowolframate Keggin anion. The results demonstrate that the electron transfer processes, combined with the Coulombic repulsion between the “extra” electrons, induce a strong antiferromagnetic coupling between the two delocalized spins providing a definite explanation of the diamagnetic properties of these high nuclearity mixed‐valence clusters.
Who reads Electron Delocalization and Electrostatic Repulsion at the Origin of the Strong Spin Coupling in Mixed-Valence Keggin Polyoxometalates: Ab Initio Calculations of the One- and Two-Electron Processes?
It is typically read by researchers, students, and practitioners in Chemistry.
- Author
- Nicolas Suaud; Alejandro Gaita-Ariño; Juan Modesto Clemente-Juan; Eugenio Coronado
- Publisher
- John Wiley and Sons; Wiley (John Wiley & Sons); John Wiley & Sons Ltd.; Wiley (ISSN 0947-6539)
- Published
- 2004
- Language
- EN
- Field
- Chemistry (Physical Sciences)