Theoretical description of the magnetic properties of μ3-hydroxo bridged trinuclear copperII complexesReport as inadecuate

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A theoretical study of the magnetic properties,using density functional theory, of a family of trinuclearμ3-OH copperII complexes reported in the literature ispresented. The reported X-ray crystal structures ofCu3μ3-OHaat3H2O3NO32·H2O HUKDUM, whereaat: 3-acetylamine-1,2,4-triazole; Cu3μ3-OHaaat3H2-SO4HSO4H2O HUKDOG, where aaat: 3-acetylamine-5-amine-1,2,4-triazole; Cu3μ3-OHPhPyCNO3tchlphac2 HOHQUR, where PhPyCNO: phenyl2-pyridyl-ketoxime and tchlphac: acid 2,4,5-trichlorophenoxyacetic;Cu3μ3-OHPhPyCNO3NO32CH3OHILEGEM; Cu3μ3-OHpz3Hpz3ClO42 QOPJIP,where Hpz0pyrazole; Cu3μ3-OHpz3HpzMe3CCOO2 2Me3CCOOH DEFSEN and Cu3μ3-OH8-amino-4-methyl-5-azaoct-3-en-2-one3CuI3 RITXUO,were used in the calculations. The magnetic exchangeconstants were calculated using the broken-symmetryapproach. The calculated J values are for HUKDUM J10−68.6 cm−1, J20−69.9 cm−1, J30−70.4 cm−1; for HUKDOG,J10−73.5 cm−1, J20−58.9 cm−1, J30−62.1 cm−1; for HOHQURJ10−128.3 cm−1, J20−134.1 cm−1, J30−120.4 cm−1; forILEGEM J10−151.6 cm−1, J20−173.9 cm−1, J30−186.9 cm−1;for QOPJIP J10−118.3 cm−1, J20−106.0 cm−1, J30−120.6 cm−1; for DEFSEN J10−74.9 cm−1, J20−64.0 cm−1,J30−57.7 cm−1 and for RITXUO J10−10.9 cm−1, J20+14.3 cm−1, J30−35.4 cm−1. The Kahn-Briat model was usedto correlate the calculated magnetic properties with the overlapof the magnetic orbitals. Spin density surfaces show that thedelocalization mechanism is predominant in all the studiedcompounds.Nota general

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Author: Cañon Mancisidor, Walter; - Spodine Spiridonova, Evgenia; - Paredes Garcia, Veronica; - Venegas Yazigi, Diego; -



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