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• Les, A
• Adamowicz, L
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• Les, A
• Adamowicz, L

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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

Bartosz Trzaskowski ^1,* , Andrzej Les ¹  and Ludwik Adamowicz 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

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