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Int. J. Mol. Sci. 2003, 4(8), 503-511; doi:10.3390/i4080503
Article

Modelling of Octahedral Manganese II Complexes with Inorganic Ligands: A Problem with Spin-States

1,* , 1 and 2
1 Department of Chemistry, Warsaw University, Pasteur 1 Street, 02-083 Warsaw, Poland 2 Department of Chemistry, University of Arizona, Tucson, Arizona 85721, USA
* Author to whom correspondence should be addressed.
Received: 10 April 2003 / Accepted: 18 June 2003 / Published: 30 August 2003
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Abstract

Quantum mechanical ab initio UHF, MP2, MC-SCF and DFT calculations with moderate Gaussian basis sets were performed for MnX6, X = H2O, F-, CN-, manganese octahedral complexes. The correct spin-state of the complexes was obtained only when the counter ions neutralizing the entire complexes were used in the modelling at the B3LYP level of theory.
Keywords: Ab Initio; density functional theory; spin-state; manganese Ab Initio; density functional theory; spin-state; manganese
This is an open access article distributed under the Creative Commons Attribution License (CC BY 3.0).

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Trzaskowski, B.; Les, A.; Adamowicz, L. Modelling of Octahedral Manganese II Complexes with Inorganic Ligands: A Problem with Spin-States. Int. J. Mol. Sci. 2003, 4, 503-511.

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