Publications of Karl Wieghardt

Ray, K.; Begum, A.; Weyhermüller, T.; Piligkos, S.; van Slageren, J.; Neese, F.; Wieghardt, K. The Electronic Structure of the Isoelectronic, Square-Planar Complexes [Fe^II(L)₂]^2- and [Co^III(L^Bu)₂]^- (L^2- and (L^Bu)^2- = Benzene-1,2-Dithiolates):  An Experimental and Density Functional Theoretical Study. Journal of the American Chemical Society 2005, 127, 4403–4415.

Bill, E.; Bothe, E.; Chaudhuri, P.; Chlopek, K.; Herebian, D.; Kokatam, S.; Ray, K.; Weyhermüller, T.; Neese, F.; Wieghardt, K. Molecular and Electronic Structure of Four‐ and Five‐Coordinate Cobalt Complexes Containing Two o‐Phenylenediamine‐ or Two o‐Aminophenol‐Type Ligands at Various Oxidation Levels: An Experimental, Density Functional, and Correlated Ab Initio Study. Chemistry – A European Journal 2004, 11, 204–224.

Paine, T. K.; Weyhermüller, T.; Slep, L. D.; Neese, F.; Bill, E.; Bothe, E.; Wieghardt, K.; Chaudhuri, P. Nonoxovanadium(IV) and Oxovanadium(V) Complexes with Mixed O, X, O-Donor Ligands (X = S, Se, P, or PO). Inorganic Chemistry 2004, 43, 7324–7338.

García Serres, R.; Grapperhaus, C. A.; Bothe, E.; Bill, E.; Weyhermüller, T.; Neese, F.; Wieghardt, K. Structural, Spectroscopic, and Computational Study of an Octahedral, Non-Heme {Fe−NO}^6-8 Series:  [Fe(NO)(Cyclam-Ac)]^2+/+/0. Journal of the American Chemical Society 2004, 126, 5138–5153.

Slep, L. D.; Mijovilovich, A.; Meyer-Klaucke, W.; Weyhermüller, T.; Bill, E.; Bothe, E.; Neese, F.; Wieghardt, K. Mixed-Valent {Fe^IV(μ-O)(μ-Carboxylato)₂Fe^III}³⁺ Core. Journal of the American Chemical Society 2003, 125, 15554–15570.

Herebian, D.; Wieghardt, K. E.; Neese, F. Analysis and Interpretation of Metal-Radical Coupling in a Series of Square Planar Nickel Complexes:  Correlated Ab Initio and Density Functional Investigation of [Ni(L^ISQ)₂] (L^ISQ=3,5-di-Tert-Butyl-o-Diiminobenzosemiquinonate(1-)). Journal of the American Chemical Society 2003, 125, 10997–11005.

Herebian, D.; Bothe, E.; Neese, F.; Weyhermüller, T.; Wieghardt, K. Molecular and Electronic Structures of Bis-(o-Diiminobenzosemiquinonato)Metal(II) Complexes (Ni, Pd, Pt), Their Monocations and -Anions, and of Dimeric Dications Containing Weak Metal−Metal Bonds. Journal of the American Chemical Society 2003, 125, 9116–9128.

Gosh, P.; Bill, E.; Weyhermüller, T.; Neese, F.; Wieghardt, K. Noninnocence of the Ligand Glyoxal-bis(2-Mercaptoanil). The Electronic Structures of [Fe(Gma)]₂, [Fe(Gma)(Py)]·Py, [Fe(Gma)(CN)]^1-/0, [Fe(Gma)I], and [Fe(Gma)(PR₃)_n] (n = 1, 2). Experimental and Theoretical Evidence for “Excited State” Coordination. Journal of the American Chemical Society 2003, 125, 1293–1308.

Bachler, V.; Olbrich, G.; Neese, F.; Wieghardt, K. Theoretical Evidence for the Singlet Diradical Character of Square Planar Nickel Complexes Containing Two o-Semiquinonato Type Ligands. Inorganic Chemistry 2002, 41, 4179–4193.

Sun, X.; Chun, H.; Hildenbrand, K.; Bothe, E.; Weyhermüller, T.; Neese, F.; Wieghardt, K. o-Iminobenzosemiquinonato(1−) and o-Amidophenolato(2−) Complexes of Palladium(II) and Platinum(II):  A Combined Experimental and Density Functional Theoretical Study. Inorganic Chemistry 2002, 41, 4295–4303.

Li, M.; Bonnet, D.; Bill, E.; Neese, F.; Weyhermüller, T.; Blum, N.; Sellmann, D.; Wieghardt, K. Tuning the Electronic Structure of Octahedral Iron Complexes [FeL(X)] (L = 1-Alkyl-4,7-bis(4-Tert-Butyl-2-Mercaptobenzyl)-1,4,7-Triazacyclononane, X = Cl, CH₃O, CN, NO). The S = 1/2 ⇌ S = 3/2 Spin Equilibrium of [FeL^Pr(NO)]. Inorganic Chemistry 2002, 41, 3444–3456.

Grapperhaus, C. A.; Bill, E.; Weyhermüller, T.; Neese, F.; Wieghardt, K. Molecular and Electronic Structure of [Mn^VN(Cyclam−Acetato)]PF₆. A Combined Experimental and DFT Study. Inorganic Chemistry 2001, 40, 4191–4198.