Preprint Article Version 1 NOT YET PEER-REVIEWED

The Role of Anisotropic Exchange in Single Molecule Magnets: A CASSCF/NEVPT2 Study of the FeSMM Building Block [Fe2(OCH3)2(dbm)4] Dimer

  1. School of Physics, CRANN and AMBER, Trinity College Dublin, Dublin 2, Ireland
  2. Dipartimento di Chimica "Ugo Schiff", Università degli Studi di Firenze & INSTM RU of Firenze, via della Lastruccia 3-13, Sesto Fiorentino 50019, Italy
Version 1 : Received: 30 August 2016 / Approved: 31 August 2016 / Online: 31 August 2016 (10:56:43 CEST)

A peer-reviewed article of this Preprint also exists.

Lunghi, A.; Totti, F. The Role of Anisotropic Exchange in Single Molecule Magnets: A CASSCF/NEVPT2 Study of the Fe4 SMM Building Block [Fe2(OCH3)2(dbm)4] Dimer. Inorganics 2016, 4, 28. Lunghi, A.; Totti, F. The Role of Anisotropic Exchange in Single Molecule Magnets: A CASSCF/NEVPT2 Study of the Fe4 SMM Building Block [Fe2(OCH3)2(dbm)4] Dimer. Inorganics 2016, 4, 28.

Journal reference: Inorganics 2016, 4, 28
DOI: 10.3390/inorganics4040028

Abstract

The rationalization of single molecule magnets’ (SMMs) magnetic properties by quantum mechanical approaches represents a major task in the field of the Molecular Magnetism. The fundamental interpretative key of molecular magnetism is the phenomenological Spin Hamiltonian and the understanding of the role of its different terms by electronic structure calculations is expected to steer the rational design of new and more performing SMMs. This paper deals with the ab initio calculation of isotropic and anisotropic exchange contributions in the Fe(III) dimer [Fe2(OCH3)2(dbm)4]. This system represents the building block of one of the most studied Single Molecule Magnets ([Fe4RC(CH2O)3)2(dpm)6] where R can be an aliphatic chain or a phenyl group just to name the most common functionalization groups) and its relatively reduced size allows the use of a high computational level of theory. Calculations were performed using CASSCF and NEVPT2 approaches on the X-ray geometry as assessment of the computational protocol, which has then be used to evinced the importance of the outer coordination shell nature through organic ligand modelization. Magneto-structural correlations as function of internal degrees of freedom for isotropic and anisotropic exchange contributions are also presented, outlining for the first time the extremely rapidly changing nature of the anisotropic exchange coupling.

Subject Areas

anisotropic exchange; single molecule magnets; Spin Hamiltonian; CASSCF; NEVPT2

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