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.
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Mossin et al. (2002) studied this question.
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