
Publikationen von Karl Wieghardt
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Zeitschriftenartikel (32)
2013
Zeitschriftenartikel
Atanasov, M.; ; Wieghardt, K.; Neese, F. A theoretical study of zero-field splitting in Fe(IV)S6 (S = 1) and Fe(III)S6 (S = 1/2) core complexes, [FeIV(Et2dtc)3−n(mnt)n](n−1)− and [FeIII(Et2dtc)3−n(mnt)n]n− (n = 0, 1, 2, 3): The origin of the magnetic anisotropy. Coordination Chemistry Reviews 2013, 257, 27–41.
2011
Zeitschriftenartikel
Surawatanawong, P.; Sproules, S.; Neese, F.; Wieghardt, K. Electronic Structures and Spectroscopy of the Electron Transfer Series [Fe(NO)L2]z (z = 1+, 0, 1–, 2–,3–; L = Dithiolene). Inorganic Chemistry 2011, 50, 12064–12074.
Zeitschriftenartikel
Cox, N.; Ames, W.; Epel, B.; ; Rapatskiy, L.; Neese, F.; ; Wieghardt, K.; Lubitz, W. Electronic Structure of a Weakly Antiferromagnetically Coupled MnIIMnIII Model Relevant to Manganese Proteins: A Combined EPR, 55Mn-ENDOR, and DFT Study. Inorganic Chemistry 2011, 50, 8238–8251.
2007
Zeitschriftenartikel
Chlopek, K.; Muresan, N.; Neese, F.; Wieghardt, K. Electronic Structures of Five‐Coordinate Complexes of Iron Containing Zero, One, or Two π‐Radical Ligands: A Broken‐Symmetry Density Functional Theoretical Study. Chemistry – A European Journal 2007, 13, 8390–8403.
Zeitschriftenartikel
Aliaga-Alcade, N.; Bill, E.; Mienert, B.; ; ; ; ; Wieghardt, K.; Neese, F. Characterization of a Genuine Iron(V)−Nitrido Species by Nuclear Resonant Vibrational Spectroscopy Coupled to Density Functional Calculations. Journal of the American Chemical Society 2007, 129, 11053–11060.
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Zeitschriftenartikel
Muresan, N.; ; Weyhermüller, T.; Neese, F.; Wieghardt, K. Bis(α-diimine)nickel Complexes: Molecular and Electronic Structure of Three Members of the Electron-Transfer Series [Ni(L)2]z (z = 0, 1+, 2+) (L = 2-Phenyl-1,4-bis(isopropyl)-1,4-diazabutadiene). A Combined Experimental and Theoretical Study. Inorganic Chemistry 2007, 46, 5327–5337.
Zeitschriftenartikel
Petrenko, T.; Wieghardt, K.; Neese, F. Joint spectroscopic and theoretical investigations of transition metal complexes involving non-innocent ligands. Dalton Transactions 2007, 2007, 1552–1566.
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Zeitschriftenartikel
Ray, K.; ; ; Wieghardt, K.; Neese, F. Description of the Ground‐State Covalencies of the Bis(dithiolato) Transition‐Metal Complexes from X‐ray Absorption Spectroscopy and Time‐Dependent Density‐Functional Calculations. Chemistry – A European Journal 2007, 13, 2783–2797.
Zeitschriftenartikel
Kokatam, S.; Ray, K.; Pap, J.; Bill, E.; ; ; ; Weyhermüller, T.; Neese, F.; Wieghardt, K. Molecular and Electronic Structure of Square-Planar Gold Complexes Containing Two 1,2-Di(4-tert-butylphenyl)ethylene-1,2-dithiolato Ligands: [Au(2L)2]1+/0/1-/2-. A Combined Experimental and Computational Study. Inorganic Chemistry 2007, 46, 1100–1111.
2006
Zeitschriftenartikel
Chlopek, K.; Bill, E.; ; ; Neese, F.; Wieghardt, K.; Electronic Structure of Bis(imino)pyridine Iron Dichloride, Monochloride, and Neutral Ligand Complexes: A Combined Structural, Spectroscopic, and Computational Study. Journal of the American Chemical Society 2006, 128, 13901–13912.
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Zeitschriftenartikel
Berry, J. F.; Bill, E.; Bothe, E.; Neese, F.; Wieghardt, K. Octahedral Non-Heme Oxo and Non-Oxo Fe(IV) Complexes: An Experimental/Theoretical Comparison. Journal of the American Chemical Society 2006, 128, 13515–13528.
Zeitschriftenartikel
Patra, A. K.; Bill, E.; Bothe, E.; Chlopek, K.; Neese, F.; Weyhermüller, T.; ; ; ; Wieghardt, K. Electronic Structure of Mononuclear Bis(1,2-diaryl-1,2-ethylenedithiolato)iron Complexes Containing a Fifth Cyanide or Phosphite Ligand: A Combined Experimental and Computational Study. Inorganic Chemistry 2006, 45, 7877–7890.
Zeitschriftenartikel
Chlopek, K.; Bothe, E.; Neese, F.; Weyhermüller, T.; Wieghardt, K. Molecular and Electronic Structures of Tetrahedral Complexes of Nickel and Cobalt Containing N,N‘-Disubstituted, Bulky o-Diiminobenzosemiquinonate(1−) π-Radical Ligands. Inorganic Chemistry 2006, 45, 6298–6307.
Zeitschriftenartikel
Berry, J. F.; Bill, E.; Bothe, E.; ; Mienert, B.; Neese, F.; Wieghardt, K. An Octahedral Coordination Complex of Iron(VI). Science 2006, 312, 1937–1941.
Zeitschriftenartikel
Kapre, R.; Ray, K.; Sylvestre, I.; Weyhermüller, T.; ; Neese, F.; Wieghardt, K. Molecular and Electronic Structures of Oxo-bis(benzene-1,2-dithiolato)chromate(V) Monoanions. A Combined Experimental and Density Functional Study. Inorganic Chemistry 2006, 45, 3499–3509.
Zeitschriftenartikel
Petrenko, T.; Ray, K.; Wieghardt, K. E.; Neese, F. Vibrational Markers for the Open-Shell Character of Transition Metal Bis-dithiolenes: An Infrared, Resonance Raman, and Quantum Chemical Study. Journal of the American Chemical Society 2006, 128, 4422–4436.
Zeitschriftenartikel
Berry, J. F.; Bill, E.; ; Neese, F.; Weyhermüller, T.; Wieghardt, K. Effect of N-Methylation of Macrocyclic Amine Ligands on the Spin State of Iron(III): A Tale of Two Fluoro Complexes. Inorganic Chemistry 2006, 45, 2027–2037.
2005
Zeitschriftenartikel
Ray, K.; Weyhermüller, T.; Neese, F.; Wieghardt, K. Electronic Structure of Square Planar Bis(benzene-1,2-dithiolato)metal Complexes [M(L)2]z (z = 2−, 1−, 0; M = Ni, Pd, Pt, Cu, Au): An Experimental, Density Functional, and Correlated ab Initio Study. Inorganic Chemistry 2005, 44, 5345–5360.
Zeitschriftenartikel
Aliaga-Alcade, N.; ; Mienert, B.; Bill, E.; Wieghardt, K.; Neese, F. The Geometric and Electronic Structure of [(cyclam‐acetato)Fe(N)]+: A Genuine Iron(V) Species with a Ground‐State Spin S=1/2. Angewandte Chemie International Edition 2005, 44, 2908–2912.
Zeitschriftenartikel
Blanchard, S.; Neese, F.; Bothe, E.; Bill, E.; Weyhermüller, T.; Wieghardt, K. Square Planar vs Tetrahedral Coordination in Diamagnetic Complexes of Nickel(II) Containing Two Bidentate π-Radical Monoanions. Inorganic Chemistry 2005, 44, 3636–3656.