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Zero-Field Splitting in a Series of Structurally Related Mononuclear Ni(II)-Bispidine Complexes.
MedLine Citation:
PMID:  23102238     Owner:  NLM     Status:  Publisher    
Abstract/OtherAbstract:
The synthesis, single-crystal X-ray structures, electronic absorption spectra, and magnetic properties of six Ni(II) complexes with a tetradentate (L(1)) and three pentadentate (L(2), L(3), L(4)) bispidine ligands (3,7-diazabicyclo[3.3.1]nonane derivatives), Ni(L(1)·H(2)O)(OH(2))(2)](PF(6))(2), [Ni(L(1)·H(2)O)(O(2)NO)]NO(3), [Ni(L(1)·H(2)O)(OOCCH(3))]PF(6), [Ni(L(2)·H(2)O)NCMe](PF(6))(2), [Ni(L(3)·H(2)O)OH(2)](PF(6))(2), and [Ni(L(4)·H(2)O)NCMe](PF(6))(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 Ni(II), 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 Ni(II)-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 Ni(II), is also derived.
Authors:
Mihail Atanasov; Peter Comba; Stefan Helmle; Dennis Müller; Frank Neese
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Publication Detail:
Type:  JOURNAL ARTICLE     Date:  2012-10-26
Journal Detail:
Title:  Inorganic chemistry     Volume:  -     ISSN:  1520-510X     ISO Abbreviation:  Inorg Chem     Publication Date:  2012 Oct 
Date Detail:
Created Date:  2012-10-29     Completed Date:  -     Revised Date:  -    
Medline Journal Info:
Nlm Unique ID:  0366543     Medline TA:  Inorg Chem     Country:  -    
Other Details:
Languages:  ENG     Pagination:  -     Citation Subset:  -    
Affiliation:
Anorganisch-Chemisches Institut, Universität Heidelberg , INF 270, D-69120 Heidelberg, Germany.
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