Abstract
Complexation of MnII diketonates with α-diimine has been studied by the density function theory method (B3LYP*/6-311++G(d, p)). The ground state of the manganese acetylacetonate adduct contains the high-spin MnIII atom and the redox-active ligand in the radical anion form. The isomer containing MnII is destabilized by 4.0 kcal mol−1, which predicts valence tautomerism.
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