On the Electronic Structure of Mesitylnickel Complexes of α-Diimines - Combining Structural Data, Spectroscopy and Calculations

On the Electronic Structure of Mesitylnickel Complexes of α-Diimines - Combining Structural Data, Spectroscopy and Calculations

New organometallic nickel complexes of the type [(α‐diimine)Ni(Mes)Br] and [(α‐diimine)Ni(Mes)2] (Mes = mesityl = 2,4,6‐trimethylphenyl) were prepared and characterised spectroscopically in detail. A combination of spectroscopic techniques (XRD, EXAFS, absorption, resonance Raman) and quantum chemic...

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Veröffentlicht in:European journal of inorganic chemistry 2004-07, Vol.2004 (13), p.2784-2796
Hauptverfasser: Klein, Axel, Feth, Martin P., Bertagnolli, Helmut, Záliš, Stanislav
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Sprache:eng
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Density functional calculations
Electronic structure
EXAFS
Nickel
Raman spectroscopy
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container_end_page 2796
container_issue 13
container_start_page 2784
container_title European journal of inorganic chemistry
container_volume 2004
creator Klein, Axel
Feth, Martin P.
Bertagnolli, Helmut
Záliš, Stanislav
description New organometallic nickel complexes of the type [(α‐diimine)Ni(Mes)Br] and [(α‐diimine)Ni(Mes)2] (Mes = mesityl = 2,4,6‐trimethylphenyl) were prepared and characterised spectroscopically in detail. A combination of spectroscopic techniques (XRD, EXAFS, absorption, resonance Raman) and quantum chemical (DFT) calculations reveals the interplay of the diimine ligands and the mesityl or bromine co‐ligands with the nickel centre. The low‐lying electronic transitions are assigned as mixed MLCT/L′LCT or MLCT/XLCT due to low‐lying accepting π*‐orbitals centred on the diimine ligands and mixed metal/co‐ligand MOs as donor levels. (© Wiley‐VCH Verlag GmbH & Co. KGaA, 69451 Weinheim, Germany, 2004)
doi_str_mv 10.1002/ejic.200300956
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source Wiley Online Library Journals Frontfile Complete
subjects Density functional calculations
Electronic structure
EXAFS
Nickel
Raman spectroscopy
title On the Electronic Structure of Mesitylnickel Complexes of α-Diimines - Combining Structural Data, Spectroscopy and Calculations
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