Electronic structure analysis of electrochemical CO2 reduction by iron-porphyrins reveals basic requirements for design of catalysts bearing noninnocent ligands
A Series of Iron Nitrosyl Complexes {Fe–NO}6–9 and a Fleeting {Fe–NO}10 Intermediate en Route to a Metalacyclic Iron Nitrosoalkane
Martin Keilwerth, Johannes Hohenberger, Frank W.Heinemann, Jörg Sutter, Andreas Scheurer, Huayi Fang, Eckhard Bill, Frank Neese, Shengfa Ye*, and Karsten Meyer*
A Two-Coordinate Iron(II) Imido Complex with NHC Ligation: Synthesis, Characterization, and Its Diversified Reactivity of Nitrene Transfer and C–H Bond Activation
Jun Cheng, Jian Liu, Xuebing Leng, Thomas Lohmiller, Alexander Schnegg, Eckhard Bill, Shengfa Ye*, and Liang Deng*
Enhanced Fe-Centered Redox Flexibility in Fe-Ti Heterobimetallic Complexes
James T. Moore, Sudipta Chatterjee, Maxime Tarrago, Laura J. Clouston, Stephen Sproules, Eckhard Bill, Varinia Bernales, Laura Gagliardi, Shengfa Ye*, Kyle M. Lancaster*, and Connie C. Lu*
Electron Paramagnetic Resonance Signature of Tetragonal Low Spin Iron(V)-Nitrido and -Oxo Complexes Derived from the Electronic Structure Analysis of Heme and Non-Heme Archetypes
Hao-Ching Chang, Bhaskar Mondal, Huayi Fang, Frank Neese, Eckhard Bill*, and Shengfa Ye*
Reduction of CO2 by a masked two-coordinate cobalt(I) complex and characterization of a proposed oxodicobalt(II) intermediate
Lisa Roy, Malik H. Al-Afyouni, Daniel E. DeRosha, Bhaskar Mondal, Ida M. DiMucci, Kyle M. Lancaster, Jason Shearer, Eckhard Bill, William W. Brennessel, Frank Neese, Shengfa Ye*, and Patrick L. Holland*
Electronic Structure of a Formal Iron(0) Porphyrin Complex Relevant to CO2 Reduction
Christina Römelt, Jinshuai Song, Maxime Tarrago, Julian A. Rees, Maurice van Gastel, ThomasWeyhermüller*, Serena DeBeer, Eckhard Bill*, Frank Neese*, and Shengfa Ye*
Magnetic Circular Dichroism Evidence for an Unusual Electronic Structure of a Tetracarbene-Oxoiron(IV) Complex
Shengfa Ye*, Claudia Kupper, Steffen Meyer, Erik Andris, Rafael Navrátil, Oliver Krahe, Bhaskar Mondal, Mihail Atanasov*, Eckhard Bill*, Jana Roithová*, Franc Meyer*, and Frank Neese*
Spectroscopic Evidence for the Two C-H-Cleaving Intermediates of Aspergillus Nidulans Isopenicillin N Synthase
Esta Tamanaha, Bo Zhang, Yisong Guo, Wei-Chen Chang, Eric W. Barr, Gang Xing, Jennifer St. Clair, Shengfa Ye*, Frank Neese, J. Martin Bollinger,Jr.*, and Carsten Krebs*
Structural and Spectroscopic Characterization of Rhenium Complexes Containing Neutral, Monoanionic, and Dianionic Ligands of 2,2′-Bipyridines and 2,2′:6,2′′-Terpyridines: An Experimental and Density Functional Theory (DFT)-Computational Study
Mei Wang, Thomas Weyhermüller, Eckhard Bill, Shengfa Ye*, and Karl Wieghardt*
Electronic Structures of the [Fe(N2)(SiPiPr3)]+1/0/–1 Electron Transfer Series: A Counterintuitive Correlation between Isomer Shifts and Oxidation States
Control in the Rate-Determining Step Provides a Promising Strategy to Develop New Catalysts for CO2 Hydrogenation: A Local Pair Natural Orbital Coupled Cluster Theory Study
Does a Higher Metal Oxidation State Necessarily Imply Higher Reactivity toward H-atom Transfer? A Computational Study of C–H Bond Oxidation by High-Valent Iron-Oxo and -Nitrido Complexes
Electronic Structure Analysis of Multistate Reactivity in Transition Metal Catalyzed Reactions: the Case of C–H Bond Activation by Non-Heme Iron(IV)–Oxo Cores
Shengfa Ye*, Cai-Yun Geng, Sason Shaik*, and Frank Neese*
How Do Heavier Halide Ligands Affect the Signs and Magnitudes of the Zero Field Splittings in Halogenonickel(II) Scorpionate Complexes? A Theoretical Investigation Coupled to Ligand Field Analysis
Family of V(III)-Tristhiolato Complexes Relevant to Functional Models of Vanadium Nitrogenase: Synthesis and Electronic Structure Investigations by Means of High-Frequency and -Field Electron Paramagnetic Resonance Coupled to Quantum Chemical Computations
Shengfa Ye, Frank Neese*, Andrew Ozarowski, Dmitry Smirnov, J. Krzystek*, Joshua Telser*, Ju-Hsiou Liao, Chen-Hsiung Hung, Wei-Chen Chu, Yi-Feng Tsai, Rong-Chin Wang, Kun-Yuan Chen, and Hua-Fen Hsu*
The Redox Series [M(bpy)2(Q)]n+, M = Ru or Os, Q = 3,5-Di-tert-butyl-N-phenyl-1,2-benzoquinonemonoimine. Isolation and a Complete X and W Band EPR Study of the Semiquinone States (n = 1)
Shengfa Ye, Biprajit Sarkar, Carole Duboc, Jan Fiedler, and Wolfgang Kaim*
Stereospecific Intramolecular S→Pt Transmethylation from 8-(Methylthio)quinoline to Coordinated PtMe2: Formation of syn-[fac-PtIVMe3(μ-8-quinolinethiolato)]2 with Stacked Quinoline Rings
Shengfa Ye, Wolfgang Kaim*, Mark Niemeyer, and Narayan S. Hosmane
Complexes of the Imine/Thioether Mixed-donor Ligand 8-Methylthioquinoline with d6-Configurated Transition Metal Centers: Synthesis, Structures and Comparison with Complexes of 1-Methyl-2-(Methylthiomethyl)-1H-Benzimidazole
Shengfa Ye,Wolfgang Kaim*,Markus Albrecht,Falk Lissner, Thomas Schleid