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

International Journal of Molecular Sciences

Bartosz Trzaskowski¹  Andrzej Les¹ 

[1] Department of Chemistry, Warsaw University, Pasteur 1 Street, 02-083 Warsaw, Poland

关键词: Ab Initio;    density functional theory;    spin-state;    manganese;   

DOI  :  10.3390/i4080503

来源: mdpi

【 摘 要 】

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.

【 授权许可】

Unknown   
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