Is the axial zero-field splitting parameter of tetragonally elongated high-spin manganese(III) complexes always negative?
The positive axial zero-field splitting parameter D relevant for the S = 2 ground state of [Mn(cyclam)I2]I (cyclam = 1,4,8,11-tetraazacyclotetradecane) is interpreted using the valence bond configuration interaction model which explicitly considers the covalency of the manganese-iodide bond.
Department of Chemistry, University of Copenhagen, Universitetsparken 5, DK-2100 Copenhagen, Denmark.
Susanne
S
Mossin
Høgni
H
Weihe
Anne-Laure
AL
Barra