Electron Delocalization in Mixed-Valence Keggin Polyoxometalates. Ab initio Calculation of the Local Effective Transfer Integrals and Its Consequences on the Spin Coupling.

Electron Delocalization and Electrostati

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

✍ Nicolas Suaud; Alejandro Gaita-Ariño; Juan Modesto Clemente-Juan; Eugenio Corona 📂 Article 📅 2004 🏛 John Wiley and Sons 🌐 English ⚖ 305 KB 👁 2 views

## 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