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Connection of the one-dimensional magnetism with the ab-initio calculations in [Ta6Cl12(CH3OH)6]3+ cluster compounds

The hexanuclear halide cluster unit [Ta_6Cl_12(CH_3OH)_6]^3+ is found to exist in two compounds, [Ta_6Cl_12(CH_3OH)_6]Br_3 and [Ta_6Cl_12(CH_3OH)_6]Br_3· 4H_2O that crystallize in rhomoedral (space group R-3) and monoclinic (space group C2/m) cystallographic system, respectively. The unit is an open-shell system with one unpaired electron in HOMO. The magnetic susceptibility measurement shows pure one-dimensional antiferromagnetic behaviour. It is expected that this behaviour is due to the overlap of the HOMO orbitals of two neigbouring cluster units. The overlap is calculated by the GAMESS and GAUSSIAN98 ab.initio programmes.

magnetic intractions; tantalum clusters; ab-initio calculations

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