The electronic structure and magnetic property of μ-hydroxo bridged manganese porphyrin dimer
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The electronic structure and effective exchange integrals (J ab) between two manganese (III) ions of porphyrin dimer (PPMn(III)–OH–Mn(III)PP) were examined by using unrestricted hybrid DFT (UHDFT) methods. The dependence of Jab on bond angle between two manganese (\(\angle\) Mn–OH–Mn) is also calculated to elucidate orbital overlap effect for Jab value in the system. Natural orbital analysis is performed to explain the overlap effect in terms of the instability of the π, σ and δ orbitals by using diradical character.
PACS.31.15.Ar Ab initio calculations 31.15.Ew Density-functional theory
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