Theoretical Study of the Magnetic Behavior of Ferric Wheels

✍ Scribed by Eliseo Ruiz; Santiago Alvarez

• Book ID: 102123024
• Publisher: John Wiley and Sons
• Year: 2005
• Tongue: English
• Weight: 493 KB
• Volume: 6
• Category: Article
• ISSN: 1439-4235
• DOI: 10.1002/cphc.200400477

✦ Synopsis

Abstract

Calculations of exchange coupling constants (J) based on density functional theory for eight complete, nonmodeled ferric wheels have been performed, and a comparison with the values obtained from magnetic susceptibility data is presented. The calculated J values obtained with a generalized‐gradient approximation (GGA) functional are in good agreement with the experiment probably because the inclusion of pseudopotentials partially compensates the overestimation of the spin delocalization. The magnetostructural correlation obtained shows a strong dependence of the exchange coupling on both the Fe____O____Fe bond angle and the Fe____O bond distance. This correlation holds for both the ferric wheels and the alkoxo‐bridged Fe^III^ dinuclear complexes reported in the literature.