Publications of Eckhard Bill
All genres
Journal Article (59)
2007
Journal Article
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
Journal Article
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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Journal Article
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.
Journal Article
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.
Journal Article
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.
Journal Article
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
Journal Article
Piligkos, S.; Bill, E.; Neese, F.; A Vertebrate-Type Ferredoxin Domain in the Na+-Translocating NADH Dehydrogenase from Vibrio Cholerae. The Journal of Biological Chemistry 2005, 280, 22560–22563.
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Journal Article
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.
Journal Article
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.
Journal Article
Sinnecker, S.; Slep, L. D.; Bill, E.; Neese, F. Performance of Nonrelativistic and Quasi-Relativistic Hybrid DFT for the Prediction of Electric and Magnetic Hyperfine Parameters in 57Fe Mössbauer Spectra. Inorganic Chemistry 2005, 44, 2245–2254.
2004
Journal Article
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.
Journal Article
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.
Journal Article
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.
2003
Journal Article
Slep, L. D.; ; ; Weyhermüller, T.; Bill, E.; Bothe, E.; Neese, F.; Wieghardt, K. Mixed-Valent {FeIV(μ-O)(μ-Carboxylato)2FeIII}3+ Core. Journal of the American Chemical Society 2003, 125, 15554–15570.
Journal Article
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.
2002
Journal Article
Bonnet, D.; Bill, E.; Neese, F.; Weyhermüller, T.; ; ; 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 [FeLPr(NO)]. Inorganic Chemistry 2002, 41, 3444–3456.
; 2001
Journal Article
Bill, E.; Weyhermüller, T.; Neese, F.; Wieghardt, K. Molecular and Electronic Structure of [MnVN(Cyclam−Acetato)]PF6. A Combined Experimental and DFT Study. Inorganic Chemistry 2001, 40, 4191–4198.
; Book Chapter (1)
2012
Book Chapter
DeBeer, S.; van Gastel, M.; Bill, E.; Ye, S.; Petrenko, T.; Pantazis, D. A.; Neese, F. 4.5 Challenges in Molecular Energy Research. In Chemical Energy Storage; Schlögl, R., Ed.; Schlögl, R., Series ed.; Walter De Gruyter: Berlin, 2012.