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DFT Description of the Magnetic Properties and Electron Localization in Dinuclear Di‐ μ ‐oxo‐Bridged Manganese Complexes
Author(s) -
Barone Vincenzo,
Bencini Alessandro,
Gatteschi Dante,
Totti Federico
Publication year - 2002
Publication title -
chemistry – a european journal
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.687
H-Index - 242
eISSN - 1521-3765
pISSN - 0947-6539
DOI - 10.1002/1521-3765(20021104)8:21<5019::aid-chem5019>3.0.co;2-y
Subject(s) - density functional theory , valence (chemistry) , manganese , electron transfer , chemistry , electron localization function , computational chemistry , electron , molecular physics , atomic physics , physics , quantum mechanics , organic chemistry
Density functional theory (DFT) was applied to describe the magnetic and electron‐transfer properties of dinuclear systems containing the [MnO 2 Mn] n + core, with n =0,1,2,3,4. The calculation of the potential energy surfaces (PESs) of the mixed‐valence species ( n =1,3) allowed the classification of these systems according to the extent of valence localization as Class II compounds, in the Robin–Day classification scheme. The fundamental frequencies corresponding to the asymmetric breathing vibration were also computed.