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The magneto-structural correlations of [Mn2O2Hn(salpn)2]+(2−n) (n=0–2), for which the magnetic data were experimentally reported to strongly depend on the protonation modes, was investigated. First, the fully optimized geometries and the magnetic interactions of [Mn2O2Hn(salpn)2]+(2−n) (n=0–2) with using the B3LYP/LACVP∗ method was investigated, confirming that the dependencies of the Mn–Mn distances...
The magnetic property of a one-dimensional magnetic chain, 5,10,15,20-tetrakis(4-bromophenyl)porphyrinatomanganese(III)tetracyanoethenide ([MnTBrPP][TCNE]), is investigated by using a model complex and theoretical calculations. In the model, MnTBrPP is reduced to a manganese porphyrin dimer. Hybrid UDFT (UB3LYP, UB2LYP) and UHF methods are used for the calculation of the model complex and effective...
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