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Zero-field splitting in a series of structurally related mononuclear NiII-bispidine complexes

The synthesis, single-crystal X-ray structures, electronic absorption spectra, and magnetic properties of six NiII complexes with a tetradentate (L1) and three pentadentate (L2, L3, L4) bispidine ligands (3,7-diazabicyclo[3.3.1]nonane derivatives), Ni(L1·H2O)(OH2)2](PF6)2, [Ni(L1·H2O)(O2NO)]NO3, [Ni...

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Main Authors: Atanasov, Mihail (Author) , Comba, Peter (Author) , Helmle, Stefan (Author) , Müller, Dennis (Author)
Format: Article (Journal)
Language:English
Published: October 26, 2012
In: Inorganic chemistry
Year: 2012, Volume: 51, Issue: 22, Pages: 12324-12335
ISSN:1520-510X
DOI:10.1021/ic3016047
Online Access:Verlag, Volltext: http://dx.doi.org/10.1021/ic3016047
Verlag, Volltext: https://doi.org/10.1021/ic3016047
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Author Notes:Mihail Atanasov, Peter Comba, Stefan Helmle, Dennis Müller, and Frank Neese

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520 |a The synthesis, single-crystal X-ray structures, electronic absorption spectra, and magnetic properties of six NiII complexes with a tetradentate (L1) and three pentadentate (L2, L3, L4) bispidine ligands (3,7-diazabicyclo[3.3.1]nonane derivatives), Ni(L1·H2O)(OH2)2](PF6)2, [Ni(L1·H2O)(O2NO)]NO3, [Ni(L1·H2O)(OOCCH3)]PF6, [Ni(L2·H2O)NCMe](PF6)2, [Ni(L3·H2O)OH2](PF6)2, and [Ni(L4·H2O)NCMe](PF6)2 are reported. The Ni-donor bonding to pyridine and tertiary amine groups and oxygen- or nitrogen-bound coligands, completing the octahedral coordination sphere of NiII, is analyzed using a combination of ab initio electronic structure calculations (complete active space self-consistent field, CASSCF, followed by N-electron valence perturbation theory, NEVPT2) and angular overlap ligand field analysis. Magnetic properties are rationalized with an analysis of the magnetic anisotropy in terms of zero-field splitting and g-tensor parameters, obtained from first principles, and their correlation with the NiII-donor bonding parameters from the ligand field analysis of the ab initio results. A two-dimensional spectrochemical series of the ligands considered, according to their σ and π bonding to NiII, is also derived. 
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