Dinickelaferrocene: Ferrocene Analogue with Two Aromatic Nickeloles Realized by Electron Back Donation from Fe

Zhe Huang, Yu Zheng, Wen-Xiong Zhang, Shengfa Ye*, Liang Deng*, Zhenfeng Xi*

Angew. Chem. Int. Ed.    132  (2020) 14500-14504 

DOI:

10.1002/ange.202007222

A Manganese(IV)-Hydroperoxo Intermediate Generated by Protonation of the Corresponding Manganese(III)-Superoxo Complex

Yen-Hao Lin, Yury Kutin, Maurice van Gastel, Eckhard Bill, Alexander Schnegg*, Shengfa Ye*, and Way-Zen Lee*

J. Am. Chem. Soc.   142  (2020) 10255-10260 

DOI:

10.1021/jacs.0c02756

Carbodicarbene Ligand Redox Noninnocence in Highly Oxidized Chromium and Cobalt Complexes

Siu-Chung Chan, Zhi Zhong Ang, Puneet Gupta, Rakesh Ganguly, Yongxin Li, Shengfa Ye*, and Jason England*

Inorg. Chem.   59  (2020) 4118–4128 

DOI:

 10.1021/acs.inorgchem.0c00153

Hidden Ligand Noninnocence: A Combined Spectroscopic and Computational Perspective

Bhaskar Mondal, Shengfa Ye*

Coord. Chem. Rev.   405  (2020) 213115–213119 

DOI:

10.1016/j.ccr.2019.213115

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*

J. Am. Chem. Soc.   141  (2019) 17217–17235 

DOI:

10.1021/jacs.9b08053

Conversion of a Fleeting Open-Shell Iron-Nitride to an Iron-Nitrosyl

Hao-Ching Chang, Yen-Hao Lin, Christophe Werlé, Frank Neese, Way-Zen Lee*, Eckhard Bill*,and Shengfa Ye*

Angew. Chem. Int. Ed.   58  (2019) 17589-17593 

DOI:

10.1002/anie.201908689

A µ‐Phosphido Diiron Dumbbell in Multiple Oxidation States

Munmun Ghosh, Hanna H. Cramer, Sebastian Dechert, Serhiy Demeshko, Michael John, Max M. Hansmann, Shengfa Ye*,and Franc Meyer*

Angew. Chem. Int. Ed.   58  (2019) 14349-14356 

DOI:

10.1002/anie.201908213

Mononuclear Manganese(III) Superoxo Complexes: Synthesis, Characterization, and Reactivity

Yen-Hao Lin, Hanna Hinrika Cramer, Maurice van Gastel, Yi-Hsuan Tsai, Chi-Yi Chu, Ting-Shen Kuo, I-Ren Lee*, Shengfa Ye*, Eckhard Bill*, and Way-Zen Lee*

Inorg. Chem.   58  (2019) 9756-9765 

DOI:

10.1021/acs.inorgchem.9b01147

 Tetralithio Metalla‐aromatics with Two Independent Perpendicular Dilithio Aromatic Rings Spiro‐fused by One Manganese Atom

Yongliang Zhang, Junnian Wei, Miaomiao Zhu, Yue Chi, Wen-Xiong Zhang, Shengfa Ye*, and Zhenfeng Xi*

Angew. Chem. Int. Ed.   58  (2019) 9625-9631 

DOI:

10.1002/anie.201904681

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*

Inorg. Chem.   58  (2019) 7634-7644 

DOI:

10.1021/acs.inorgchem.9b01147

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*

Inorg. Chem.   58  (2019) 6199-6214 

DOI:

10.1021/acs.inorgchem.9b00442

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*

J. Am. Chem. Soc.   141  (2019) 2421–2434 

DOI:

10.1021/jacs.8b11429

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*

Chem. Sci.   10  (2019) 918-929 

DOI:

10.1039/C8SC02599A

The Stabilization of Three-Coordinate Formal Mn(0) Complex with NHC and Alkene Ligation

Jun Cheng, Qi Chen, Xuebing Leng, Zhongwen Ouyang, Zhenxing Wang*, Shengfa Ye*, and Liang Deng*

Chem   4  (2018) 2844-2860 

DOI:

10.1016/j.chempr.2018.09.002

Observation of Carbodicarbene Ligand Redox Noninnocence in Highly Oxidized Iron

Siu-Chung Chan, Puneet Gupta, Xenia Engelmann, Zhi Zhong Ang, Rakesh Ganguly, Eckhard Bill, Kallol Ray, Shengfa Ye*, and Jason England*

Angew. Chem. Int. Ed.   57  (2018) 15717-15722 

DOI:

10.1002/anie.201809158

Electronic Structure Contributions of Non-Heme Oxo-Iron(V) Complexes to the Reactivity

Bhaskar Mondal, Frank Neese, Eckhard Bill, and Shengfa Ye*

J. Am. Chem. Soc.   140  (2018) 9531-9544 

DOI:

10.1021/jacs.8b04275

Nonclassical Single-State Reactivity of an Oxo-Iron(IV) Complex Confined to Triplet Pathways

Claudia Kupper, Bhaskar Mondal, Joan Serrano-Plana, Iris Klawitter, Frank Neese, Miquel Costas, Shengfa Ye*, and Franc Meyer*

J. Am. Chem. Soc.   139  (2017) 8939-8949 

DOI:

10.1021/jacs.7b03255

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*

Inorg. Chem.   56  (2017) 4745-4750 

DOI:

10.1021/acs.inorgchem.7b00401

Ligand Rearrangements at Fe/S Cofactors: Slow Isomerization of a Biomimetic [2Fe-2S] Cluster

Marie Bergner, Lisa Roy, Sebastian Dechert, Frank Neese, Shengfa Ye*, Franc Meyer*

Angew. Chem. Int. Ed.   56  (2017) 4882-4886 

DOI:

10.1002/anie.201612621

A Structurally Characterized Nonheme Cobalt-Hydroperoxo Complex Derived from Its Superoxo Intermediate via Hydrogen Atom Abstraction

Chun-Chieh Wang, Hao-Ching Chang, Yei-Chen Lai, Huayi Fang, Chieh-Chin Li, Hung-Kai Hsu, Zong-Yan Li, Tien-Sung Lin, Ting-Shen Kuo, Frank Neese, Shengfa Ye*, Yun-Wei Chiang*, Ming-Li Tsai*, Wen-Feng Liaw*, and Way-Zen Lee*

J. Am. Chem. Soc.   138  (2016) 14186-14189 

DOI:

10.1021/jacs.6b08642

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*

J. Am. Chem. Soc.   138  (2016) 14312-14325 

DOI:

10.1021/jacs.6b07708

High-Valent Iron-Oxo and –Nitrido Complexes: Bonding and Reactivity (an invited review in honor of Harry B. Gray’s career)

Bhaskar Mondal, Lisa Roy, Frank Neese, Shengfa Ye*

Isr. J. Chem.   56  (2016) 763-772 

DOI:

10.1002/ijch.201600028

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*

J. Am. Chem. Soc.   138  (2016) 8862-8874 

DOI:

10.1021/jacs.6b04065

Toward Rational Design of 3d Transition Metal Catalysts for CO2 Hydrogenation Based on Insights into Hydricity-Controlled Rate-Determining Steps

Bhaskar Mondal, Frank Neese, and Shengfa Ye*

Inorg. Chem.   55  (2016) 5438-5444 

DOI:

10.1021/acs.inorgchem.6b00471

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*

Inorg. Chem.   55  (2016) 5019-5036 

DOI:

10.1021/acs.inorgchem.6b00609

Unravelling the Molecular Origin of the Regiospecificity in Extradiol Catechol Dioxygenases

Gemma J. Christian, Frank Neese, and Shengfa Ye*

Inorg. Chem.   55  (2016) 3853-3864 

DOI:

10.1021/acs.inorgchem.5b02978

 Electronic Structures of the [Fe(N2)(SiPiPr3)]+1/0/–1 Electron Transfer Series: A Counterintuitive Correlation between Isomer Shifts and Oxidation States

Shengfa Ye*, Eckhard Bill, and Frank Neese

Inorg. Chem.    55  (2016) 3468-3474 

DOI:

10.1021/acs.inorgchem.5b02908

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

Bhaskar Mondal, Frank Neese, and Shengfa Ye*

Inorg. Chem.   54  (2015) 7192-7198 

DOI:

10.1021/acs.inorgchem.5b00469

 The Mechanism of E–H (E = N, O) Bond Activation by a Germanium Corrole Complex: A Combined Experimental and Computational Study

Huayi Fang, Huize Jing, Haonan Ge, Penelope J. Brothers, Xuefeng Fu*, and Shengfa Ye*

J. Am. Chem. Soc.   137  (2015) 7122-7127 

DOI:

10.1021/jacs.5b01121

Magnetic Circular Dichroism and Computational Study of Mononuclear and Dinuclear Iron(IV) Complexes

Shengfa Ye*, Genqiang Xue, Itana Krivokapic, Taras Petrenko, Eckhard Bill*, Lawrence Que Jr.*, and Frank Neese*

Chem. Sci.   6  (2015) 2909-2921 

DOI:

10.1039/C4SC03268C

Bio-inspired Mechanistic Insights into CO2 Reduction

Bhaskar Mondal, Jinshuai Song, Frank Neese, Shengfa Ye*

Curr. Opin. Chem. Biol.   25  (2015) 103-109 

DOI:

10.1016/j.cbpa.2014.12.022

The Mechanism of Homogeneous CO2 Reduction by Ni(cyclam): Product Selectivity, Concerted Proton-Electron Transfer and C-O Bond Cleavage

Jinshuai Song, Eric L. Klein, Frank Neese, and Shengfa Ye*

Inorg. Chem.   53  (2014) 7500-7507 

DOI:

10.1021/ic500829p

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

Caiyun Geng, Shengfa Ye*, and Frank Neese*

Dalton Trans   43  (2014) 6079-6086 

DOI:

10.1039/C3DT53051E

 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*

Phys. Chem. Chem. Phys.   15  (2013) 8017-8030 

DOI:

10.1039/C3CP00080J

Hydrogen-Bonding Effects on the Reactivity of [X–FeIII–O–FeIV═O] (X = OH, F) Complexes toward C–H Bond Cleavage

Genqiang Xue, Caiyun Geng, Shengfa Ye*, Adam T. Fiedler, Frank Neese*, and Lawrence Que,Jr.*

 Inorg. Chem.   52  (2013) 3976-3984 

DOI:

10.1021/ic3027896

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

Shengfa Ye* and Frank Neese*

J. Chem. Theory Comput.   8  (2012) 2344-2351 

DOI:

10.1021/ct300237f

Electronic Structure Analysis of the Oxygen Activation Mechanism by the FeII- and α-Ketoglutarate-Dependent Dioxygenases

Shengfa Ye, Christoph Riplinger, Andreas Hansen, Carsten Krebs, J. Martin Bollinger Jr. Frank Neese*

Chem. Eur. J.   18  (2012) 6555-6567 

DOI:

10.1002/chem.201102829

Oxygen Activation in Extradiol Catecholate Dioxygenases – a Density Functional Study

Gemma J. Christian, Shengfa Ye*, and Frank Neese*

Chem. Sci.   3  (2012) 1600-1611 

DOI:

10.1039/C2SC00754A

Nonheme oxo-iron(IV) intermediates form an oxyl radical upon approaching the C–H bond activation transition state

Shengfa Ye, Frank Neese*

Proc. Natl. Acad. Sci. U.S.A.   108  (2011) 1228-1233 

DOI:

10.1073/pnas.1008411108

Cryoreduction of the NO-Adduct of Taurine: α-Ketoglutarate Dioxygenase (TauD) Yields an Elusive {FeNO}8 Species

Shengfa Ye, John C. Price, Eric W. Barr, Michael T. Green, J. Martin Bollinger, Jr.*, Carsten Krebs*, and Frank Neese*

J. Am. Chem. Soc.   132  (2010) 4739-4751 

DOI:

10.1021/ja909715g

The Unusual Electronic Structure of Dinitrosyl Iron Complexes

Shengfa Ye* and Frank Neese*

J. Am. Chem. Soc.   132  (2010) 3646-3647 

DOI:

10.1021/ja9091616

Accurate Modeling of Spin-State Energetics in Spin-Crossover Systems with Modern Density Functional Theory

Shengfa Ye and Frank Neese*

Inorg. Chem.   49  (2010) 772-774 

DOI:

10.1021/ic902365a

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*

Inorg. Chem.   49  (2010) 977-988 

DOI:

10.1021/ic9017745

Quantum Chemical Study of C-H Activation Reaction

Shengfa Ye, Frank Neese*

Curr. Opin. Chem. Biol.   13  (2009) 89-98 

DOI:

10.1016/j.cbpa.2009.02.007

The Electronic Structure of Iron Corroles: A Combined Experimental and Quantum Chemical Study

Shengfa Ye, Tell Tuttle, Eckhard Bill, Liliya Simkhovich, Zeev Gross*, Walter Thiel*, Frank Neese*

Chem. Eur. J.   14  (2008) 10839-10851 

DOI:

10.1002/chem.200801265

Mixed‐Ligand Copper Complexes with 8‐Methylthioquinoline and Triphenylphosphane or the o‐Semiquinone/Catecholate Redox System

Shengfa Ye, Biprajit Sarkar, Mark Niemeyer, Wolfgang Kaim

 Eur. J. Inorg. Chem.     (2005) 4735-4738 

DOI:

10.1002/ejic.200500567

Three‐Spin System with a Twist: A Bis(semiquinonato)copper Complex with a Nonplanar Configuration at the Copper(II ) Center

Shengfa Ye, Biprajit Sarkar, Falk Lissner, Thomas Schleid, Joris van Slageren, Jan Fiedler, Wolfgang Kaim*

Angew. Chem. Int. Ed.   44  (2005) 2103-2106 

DOI:

10.1002/anie.200462339

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*

Inorg. Chem.   44  (2005) 2843-2847 

DOI:

10.1021/ic048407i

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

Organometallics   24  (2005) 794-796 

DOI:

10.1021/om049247l

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

Inorg. Chim. Acta   357  (2004) 3325-3330 

DOI:

10.1016/j.ica.2004.03.040