Publikationen von 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 257 (1), S. 27 - 41 (2013)

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 50 (23), S. 12064 - 12074 (2011)

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 50 (17), S. 8238 - 8251 (2011)

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 13 (30), S. 8390 - 8403 (2007)

Petrenko, T.; DeBeer George, S.; Aliaga-Alcade, N.; Bill, E.; Mienert, B.; Xiao, Y.; Guo, Y.; Sturhahn, W.; Cramer, S. P.; Wieghardt, K. et al.; 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 129 (36), S. 11053 - 11060 (2007)

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 46 (13), S. 5327 - 5337 (2007)

Ray, K.; Petrenko, T.; Wieghardt, K.; Neese, F.: Joint spectroscopic and theoretical investigations of transition metal complexes involving non-innocent ligands. Dalton Transactions 2007 (16), S. 1552 - 1566 (2007)

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 13 (10), S. 2783 - 2797 (2007)

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 46 (4), S. 1100 - 1111 (2007)

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 128 (42), S. 13901 - 13912 (2006)

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 128 (41), S. 13515 - 13528 (2006)

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 45 (19), S. 7877 - 7890 (2006)

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 45 (16), S. 6298 - 6307 (2006)

Berry, J. F.; Bill, E.; Bothe, E.; DeBeer George, S.; Mienert, B.; Neese, F.; Wieghardt, K.: An Octahedral Coordination Complex of Iron(VI). Science 312 (5782), S. 1937 - 1941 (2006)

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 45 (9), S. 3499 - 3509 (2006)

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 128 (13), S. 4422 - 4436 (2006)

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 45 (5), S. 2027 - 2037 (2006)

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 44 (15), S. 5345 - 5360 (2005)

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 44 (19), S. 2908 - 2912 (2005)

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 44 (10), S. 3636 - 3656 (2005)