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  Zero-Field Splitting in a Series of Structurally Related Mononuclear NiII–Bispidine Complexes

Atanasov, M., Comba, P., Helmle, S., Müller, D., & Neese, F. (2012). Zero-Field Splitting in a Series of Structurally Related Mononuclear NiII–Bispidine Complexes. Inorganic Chemistry, 51(22), 12324-12335. doi:10.1021/ic3016047.

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 Creators:
Atanasov, Mihail1, 2, 3, Author              
Comba, Peter1, Author
Helmle, Stefan1, Author
Müller, Dennis1, Author
Neese, Frank2, Author              
Affiliations:
1Anorganisch-Chemisches Institut, Universität Heidelberg, INF 270, D-69120 Heidelberg, Germany, ou_persistent22              
2Research Department Neese, Max Planck Institute for Chemical Energy Conversion, Max Planck Society, ou_3023886              
3 Institute of General and Inorganic Chemistry, Bulgarian Academy of Sciences, 1113 Sofia, Bulgaria, ou_persistent22              

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 Abstract: 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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Language(s): eng - English
 Dates: 2012-07-252012-10-262012-11-19
 Publication Status: Published in print
 Pages: 12
 Publishing info: -
 Table of Contents: -
 Rev. Type: Peer
 Identifiers: DOI: 10.1021/ic3016047
 Degree: -

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Title: Inorganic Chemistry
  Abbreviation : Inorg. Chem.
Source Genre: Journal
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Publ. Info: Washington, DC : American Chemical Society
Pages: - Volume / Issue: 51 (22) Sequence Number: - Start / End Page: 12324 - 12335 Identifier: ISSN: 0020-1669
CoNE: https://pure.mpg.de/cone/journals/resource/0020-1669