Exchange coupling in polynuclear nickel(II) complexes with pivalate and hexafluoroacetylacetonate ligands: a quantum chemical analysis |
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| Authors: | M M Petrova E M Zueva E Yu Fursova |
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| Institution: | 1. Kazan State Technological University, 68 ul. K. Marksa, 420015, Kazan, Russian Federation
2. International Tomographic Center, Siberian Branch of the Russian Academy of Sciences, 3a ul. Institutskaya, 630090, Novosibirsk, Russian Federation
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| Abstract: | The electronic structures of polynuclear different-ligand nickel(ii) complexes K2Ni6Piv7(hfac)3(OH)4(HPiv)2(Me2CO)2], Ni6Piv4(hfac)4(OH)4(Me2CO)4], and Ni8Piv10(hfac)2(OH)2(MeO)2(MeOH)2(HPiv)2] were studied within the framework of the DFT approach. For each complex, the isotropic exchange parameters for all pairs of paramagnetic centers were calculated. Based on the results obtained, models for Heisenberg-Dirac-van Vleck exchange interaction (with minimal number of parameters) were proposed, which can be used to describe the magnetic properties of the compounds under study. |
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