Low- and high-spin iron (II) complexes studied by effective crystal field method combined with molecular mechanics

Authors

  • M. B. Darkhovskii,

    1. L. Y. Karpov Institute of Physical Chemistry, Vorontsovo pole 10, Moscow 105064, Russia
    2. Center for Computational Chemistry at the M. V. Keldysh Institute for Applied Mathematics, Moscow, Russia
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  • I. V. Pletnev,

    1. Chemistry Department, M. V. Lomonosov Moscow State University, Moscow, Russia
    2. Center for Computational Chemistry at the M. V. Keldysh Institute for Applied Mathematics, Moscow, Russia
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  • A. L. Tchougréeff

    Corresponding author
    1. L. Y. Karpov Institute of Physical Chemistry, Vorontsovo pole 10, Moscow 105064, Russia
    2. Center for Computational Chemistry at the M. V. Keldysh Institute for Applied Mathematics, Moscow, Russia
    • L. Y. Karpov Institute of Physical Chemistry, Vorontsovo pole 10, Moscow 105064, Russia
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Abstract

A computational method targeted to Werner-type complexes is developed on the basis of quantum mechanical effective Hamiltonian crystal field (EHCF) methodology (previously proposed for describing electronic structure of transition metal complexes) combined with the Gillespie–Kepert version of molecular mechanics (MM). It is a special version of the hybrid quantum/MM approach. The MM part is responsible for representing the whole molecule, including ligand atoms and metal ion coordination sphere, but leaving out the effects of the d-shell. The quantum mechanical EHCF part is limited to the metal ion d-shell. The method reproduces with reasonable accuracy geometry and spin states of the Fe(II) complexes with monodentate and polydentate aromatic ligands with nitrogen donor atoms. In this setting a single set of MM parameters set is shown to be sufficient for handling all spin states of the complexes under consideration. © 2003 Wiley Periodicals, Inc. J Comput Chem 14: 1703–1719, 2003

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