This study reports on the synthesis, X-ray structure, magnetic properties, and computational studies of the complex [Mn3O(mhaep)3(MeOH)3](ClO4) (1), where the ligand H2mhaep is a 2-N,N-[methyl(2-hydroxymethyl)aminoethyl]phenol moiety. Compound 1 crystallizes in the trigonal space group P3-. The most significant structural characteristic is that the Jahn-Teller axes of the MnIII ions tilt to an angle of 47.6°. Calculations using the ORCA program, combined with irreducible representation methods indicate that, the leading terms of the molecular zero-field splitting (zfs), D and E terms, are largely quenched. The conclusion was confirmed by reduced magnetization measurements, which indicate that the magnitude of the D term is very limited. All of the magnetic data and the computational calculations point to a conclusion that compound 1 is ferromagnetically coupled with a total molecular spin of S = 6.
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