Loading publications…
The last 5 uploaded publications
Electronic Structure of Bis(imino)pyridine Iron Dichloride, Monochloride, and Neutral Ligand Complexes: A Combined Structural, Spectroscopic, and Computational Study
Suzanne C. Bart, K. Chłopek, Eckhard Bill, M.W. Bouwkamp, Emil B. Lobkovsky, Frank Neese, Karl Wieghardt, Paul J. Chirik (2006). 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), pp. 13901-13912, DOI: 10.1021/ja064557b.
Article174 days agoJoint spectroscopic and theoretical investigations of transition metal complexes involving non-innocent ligands
Kallol Ray, Taras Petrenko, Karl Wieghardt, Frank Neese (2007). Joint spectroscopic and theoretical investigations of transition metal complexes involving non-innocent ligands. Dalton Transactions, pp. 1552-1552, DOI: 10.1039/b700096k.
Article174 days agoTheoretical Evidence for the Singlet Diradical Character of Square Planar Nickel Complexes Containing Two<i>o</i>-Semiquinonato Type Ligands
Vinzenz Bachler, Gottfried Olbrich, Frank Neese, Karl Wieghardt (2002). Theoretical Evidence for the Singlet Diradical Character of Square Planar Nickel Complexes Containing Two<i>o</i>-Semiquinonato Type Ligands. Inorganic Chemistry, 41(16), pp. 4179-4193, DOI: 10.1021/ic0113101.
Article169 days agoAn Octahedral Coordination Complex of Iron(VI)
John F. Berry, Eckhard Bill, E. Bothe, Serena DeBeer, Bernd Mienert, Frank Neese, Karl Wieghardt (2006). An Octahedral Coordination Complex of Iron(VI). Science, 312(5782), pp. 1937-1941, DOI: 10.1126/science.1128506.
Article169 days agoAnalysis and Interpretation of Metal-Radical Coupling in a Series of Square Planar Nickel Complexes: Correlated Ab Initio and Density Functional Investigation of [Ni(L<sup>ISQ</sup>)<sub>2</sub>] (L<sup>ISQ</sup>=3,5-di-<i>tert</i>-butyl-<i>o</i>-diiminobenzosemiquinonate(1-))
Diran Herebıan, Karl Wieghardt, Frank Neese (2003). 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<sup>ISQ</sup>)<sub>2</sub>] (L<sup>ISQ</sup>=3,5-di-<i>tert</i>-butyl-<i>o</i>-diiminobenzosemiquinonate(1-)). Journal of the American Chemical Society, 125(36), pp. 10997-11005, DOI: 10.1021/ja030124m.
Article169 days ago