Publications of Karl Wieghardt

Atanasov, M.; Surawatanawong, P.; 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, [Fe^IV(Et₂Dtc)_3−n(Mnt)_n]⁽ⁿ⁻¹⁾⁻ and [Fe^III(Et₂Dtc)_3−n(Mnt)_n]ⁿ⁻ (n = 0, 1, 2, 3): The Origin of the Magnetic Anisotropy. Coordination Chemistry Reviews 2013, 257, 27–41.

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.

Cox, N.; Ames, W.; Epel, B.; Kulik, L. V.; Rapatskiy, L.; Neese, F.; Messinger, J.; Wieghardt, K.; Lubitz, W. Electronic Structure of a Weakly Antiferromagnetically Coupled Mn^IIMn^III Model Relevant to Manganese Proteins: A Combined EPR, ⁵⁵Mn-ENDOR, and DFT Study. Inorganic Chemistry 2011, 50, 8238–8251.

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.

Petrenko, T.; DeBeer George, S.; Aliaga-Alcade, N.; Bill, E.; Mienert, B.; Xiao, Y.; Guo, Y. S.; Sturhahn, W.; Cramer, S. P.; 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.

Muresan, N.; Chlopek, K.; 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.

Ray, K.; 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.

Ray, K.; DeBeer George, S.; Solomon, E. I.; 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.

Kokatam, S.; Ray, K.; Pap, J.; Bill, E.; Geiger, W. E.; LeSuer, R. J.; Rieger, P. H.; 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.

Bart, S. C.; Chlopek, K.; Bill, E.; Bouwkamp, M. W.; Lobkovsky, E.; Neese, F.; Wieghardt, K.; Chirik, P. J. 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.

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.

Patra, A. K.; Bill, E.; Bothe, E.; Chlopek, K.; Neese, F.; Weyhermüller, T.; Stobie, K.; Ward, M. D.; McCleverty, J. A.; 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.

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.

Berry, J. F.; Bill, E.; Bothe, E.; DeBeer George, S.; Mienert, B.; Neese, F.; Wieghardt, K. An Octahedral Coordination Complex of Iron(VI). Science 2006, 312, 1937–1941.

Kapre, R.; Ray, K.; Sylvestre, I.; Weyhermüller, T.; DeBeer George, S.; 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.

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.

Berry, J. F.; Bill, E.; García-Serres, R.; 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.

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.

Aliaga-Alcade, N.; DeBeer George, S.; 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.

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.