Low- and high-spin iron (II) complexes studied by effective crystal field method combined with molecular mechanics |
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Authors: | Darkhovskii M B Pletnev I V Tchougréeff A L |
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Institution: | 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. |
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Keywords: | effective crystal field transition metal complexes potential energy surfaces quantum mechanics/molecular mechanics |
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