Publications-Bioinorganic Catalysis

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Result: 80 articles.

80	Unusual Hydrogenation Reactivities of a Thiolate-Bridged Dicobalt μ-Nitride Featuring a Bent {CoIII–N–CoIII} Core Tao Mei, Peng Zhang, Zihe Song, Baomin Wang, Jingping Qu, Shengfa Ye, Dawei Yang J. Am. Chem. Soc. (2023) accepted DOI: https://pubs.acs.org/doi/10.1021/jacs.3c07254

79	One-Electron Reduction of Constrained and Unsymmetric Diiron Dinitrogen Complexes Rui Feng†, Yang Jiang†, Xianghui Shi, Xueli Wang, Wang Chen, Fei Xie, Jie Su, Junnian Wei, Shengfa Ye, Zhenfeng Xi* CCS Chemistry (2023) accepted DOI: *https://doi.org/10.31635/ccschem.023.202303053*

78	Tracking an FeV(O) Intermediate for Water Oxidation in Water Xiang-Zhu Wei, Tian-Yu Ding, Yang Wang,Bing Yang, Qing-Qing Yang, Shengfa Ye,* Chen-Ho Tung, Li-Zhu Wu* Angew. Chem. Int. Ed. e202308192 (2023) DOI: *https://doi.org/10.1002/anie.202308192*

Homoleptic Fe(III) and Fe(IV) Complexes of a Dianionic C3-Symmetric Scorpionate

Serhii Tretiakov, Martin Lutz, Charles James Titus, Frank de Groot*, Joscha Nehrkorn, Thomas Lohmiller, Karsten Holldack, Alexander Schnegg*, Maxime François Xavier Tarrago, Peng Zhang, Shengfa Ye*, Dmitry Aleshin, Alexander Pavlov, Valentin Novikov*, Marc-Etienne Moret*

Inorg. Chem.   62  (2023) 10613–10625

DOI:

https://doi.org/10.1021/acs.inorgchem.3c00871

76	Triplet Bismuthinidenes Featuring Unprecedented Giant and Positive Zero Field Splittings Mengyuan Wu†, Wang Chen†, Dongmin Wang, Yizhen Chen, Shengfa Ye,* Gengwen Tan* National Science Review (2023) accepted DOI: *https://doi.org/10.1093/nsr/nwad169*

75	A triplet stibinidene Mengyuan Wu†, Hao Li†, Wang Chen†, Dongmin Wang, Yuhao He, Lei Xu, Shengfa Ye, Gengwen Tan Chem 9 (2023) 1-12 DOI: *https://doi.org/10.1016/j.chempr.2023.05.005*

74	Snapshots of Early-Stage Quantitative N2 Electrophilic Functionalization Gao-Xiang Wang, Xueli Wang, Yang Jiang, Wang Chen, Chunxiao Shan, Peng Zhang, Junnian Wei,* Shengfa Ye,* Zhenfeng Xi* J. Am. Chem. Soc. 145 (2023) 9746-9754 DOI: *https://doi.org/10.1021/jacs.3c01497*

73	Monosubstituted Doublet Sn(I) Radical Featuring Substantial Unquenched Orbital Angular Momentum Dongmin Wang, Wang Chen, Cai Zhai, Lili Zhao, Shengfa Ye, Gengwen Tan* J. Am. Chem. Soc. 145 (2023) 6914-6920 DOI: *https://doi.org/10.1021/jacs.3c00421*

Fully Delocalized Mixed-Valent Cu1.5Cu1.5 Complex: Strong Cu-Cu interaction and Fast Electron Self-Exchange Rate Despite Large Structural Changes

Yang Liu, Stefan G. Resch, Haowei Chen, Sebastian Dechert, Serhiy Demeshko, Eckhard Bill, Shengfa Ye,* Franc Meyer*

Angew. Chem. Int. Ed.    62  (2023) e202215840

DOI:

https://doi.org/10.1002/anie.202215840

Spin polarization assisted facile C–H activation by an S = 1 iron(iv)–bisimido complex: a comprehensive spectroscopic and theoretical investigation

Jin Xiong, Qing Liu, Barbara Lavina, Michael Y. Hu, Jiyong Zhao, Esen E. Alp, Liang Deng,* Shengfa Ye,* Yisong Guo*

Chem. Sci.   14  (2023) 2808-2820

DOI:

https://doi.org/10.1039/D2SC06273A

Dynamic effects on ligand field from rapid hydride motion in an iron(II) dimer with an S = 3 ground state

Sean F. McWilliams, Brandon Q. Mercado, K. Cory MacLeod, Majed S. Fataftah, Maxime Tarrago, Xiaoping Wang, Eckhard Bill, Shengfa Ye,* Patrick L. Holland*

Chem. Sci.   14  (2023) 2303-2312

DOI:

https://doi.org/10.1039/D2SC06412J

69	Probing electronic structures of transition metal complexes using electron paramagnetic resonance spectroscopy Shengfa Ye* Magnetic Resonance Letters 3 (2023) 43-60 DOI: *https://doi.org/10.1016/j.mrl.2022.06.002*

Signet-Ring-Shaped Octaphosphorus−Cobalt Complexes: Synthesis, Structure, and Functionalization Reactions with Carbene Analogs

Chengbo Yang, Xuebin Jiang, Qi Chen, Xuebing Leng, Jie Xiao, Shengfa Ye,* Liang Deng*

J. Am. Chem. Soc.   144  (2022) 20785-20796

DOI:

https://pubs.acs.org/doi/10.1021/jacs.2c08647

67	Preparation and Characterization of a 19-Electron Ni(I) Complex Bearing a Cyclopentadienyl-Phosphine Ligand Gao-Xiang Wang, Wang Chen, Xuechao Yan, Fei Xie, Junnian Wei,* Shengfa Ye,* Zhenfeng Xi Organometallics 41 (2022) 2227-2231 DOI: *https://doi.org/10.1021/acs.organomet.2c00304*

Hydrogen Atom Transfer Thermodynamics of Homologous Co(III)and Mn(III)-Superoxo Complexes: The Effect of the Metal Spin State

Yao-Cheng Tian, Yang Jiang, Yen-Hao Lin, Peng Zhang, Chun-Chieh Wang, Shengfa Ye,* Way-Zen Lee*

JACS Au   2  (2022) 1899-1909

DOI:

https://doi.org/10.1021/jacsau.2c00268

65	A Bioinspired Iron-Molybdenum μ-Nitrido Complex and Its Reactivity toward Ammonia Formation Linan Su, Dawei Yang, Yang Jiang, Yahui Li, Kai Di, Baomin Wang, Shengfa Ye, Jingping Qu* Angew. Chem. Int. Ed. 61 (2022) e202203121 DOI: *https://doi.org/10.1002/ange.202203121*

64	Electronic structure analysis of electrochemical CO2 reduction by iron-porphyrins reveals basic requirements for design of catalysts bearing noninnocent ligands Maxime Tarrago, Shengfa Ye * Frank Neese* Chem. Sci. 13 (2022) 10029-10047 DOI: *https://doi.org/10.1039/D2SC01863B*

63	A Parent Iron Amido Complex in Catalysis of Ammonia Oxidation Yongxian Li, Jia-Yi Chen, Qiyi Miao, Xin Yu, Lei Feng, Rong-Zhen Liao,* Shengfa Ye,* Chen-Ho Tung, Wenguang Wang* J. Am. Chem. Soc 144 (2022) 4365-4375 DOI: *https://doi.org/10.1021/jacs.1c08609*

Organometallic μ‑Nitridodiiron Complexes in Oxidation States Ranging from (III/III) to (IV/IV)

Claudia Cordes (née Kupper), Iris Klawitter, Isabelle Rüter, Sebastian Dechert, Serhiy Demeshko, Shengfa Ye,* Franc Meyer*

Inorg. Chem.   61  (2022) 7153-7164

DOI:

https://doi.org/10.1021/acs.inorgchem.2c00685

A thiolate-bridged FeIVFeIV μ-nitrido complex and its hydrogenation reactivity toward ammonia formation

Yixin Zhang, Jinfeng Zhao, Dawei Yang, Baomin Wang, Yuhan Zhou, Junhu Wang, Hui Chen, Tao Mei, Shengfa Ye*, Jingping Qu*

Nat. Chem.   14  (2022) 46-52

DOI:

https://doi.org/10.1038/s41557-021-00852-6

60	Generation of a Sulfinamide Species from Facile N–O Bond Cleavage of Nitrosobenzene by a Thiolate-Bridged Diiron Complex Sunlin Xu, Dawei Yang, Baomin Wang, Yifeng Chen, Shengfa Ye, Jingping Qu J. Am. Chem. Soc. 143 (2021) 17374–17387 DOI: *doi/10.1021/jacs.1c03542?ref=PDF*

59	Structural and Spectroscopic Evidence for a Side-on Fe(III)− Superoxo Complex Featuring Discrete O−O Bond Distances Hung-Ruei Pan, Hsin-Jou Chen, Zong-Han Wu, Pu Ge, Shengfa Ye,Gene-Hsiang Lee,Hua-Fen Hsu JACS Au 1 (2021) 1389-1398 DOI: *https://doi.org/10.1021/jacsau.1c00184*

Experimental and Theoretical Evidence for an Unusual Almost Triply Degenerate Electronic Ground State of Ferrous Tetraphenylporphyrin

Maxime Tarrago, Christina Römelt, Joscha Nehrkorn, Alexander Schnegg, Frank Neese, Eckhard Bill*,Shengfa Ye*

Inorg. Chem.   60  (2021) 4966-4985

DOI:

https://doi.org/10.1021/acs.inorgchem.1c00031

57	A tris-spiro metalla-aromatic system featuring Craig-Mobius aromaticity Zhe Huang, Yongliang Zhang, Wen-Xiong Zhang, Junnian Wei, Shengfa Ye, Zhenfeng Xi* Nat. Commun. 1319 (2021) 12 DOI: *https://www.nature.com/articles/s41467-021-21648-9*

56	Ambiphilicity of a mononuclear cobalt (III) superoxo complex Ting-Yi Chen, Po-Hsun Ho, Can-Jerome Spyra, Franc Meyer, Eckhard Bill, Shengfa Ye, Way-Zen Lee* Chemical Communications 56 (2020) 14821-14824 DOI: *https://doi.org/10.1039/D0CC05337F*

55	Computational mechanistic insights into non-noble-metal-catalysed CO2 conbersion Lisa Roy, Bhaskar Mondal, Shengfa Ye* Dalton Transactions 46 (2020) 16608-16616 DOI: *https://doi.org/10.1039/D0DT03096A*

54	Butadienyl Diiron Complexes: Nonplanar Metalla-Aromatics Involving σ-Type Orbital Overlap Chao Yu, Mingdong Zhong, Yongliang Zhang, Junnian Wei, Wangyang Ma, Wen-xiong Zhang, Shengfa Ye, Zhenfeng Xi Angew. Chem. Int. Ed. 59 (2020) 19048-19053 DOI: *10.1002/anie.202008986*

53	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*

52	A Short Perspective on Electrochemical CO2 Reduction to CO Maxime Tarrago, Shengfa Ye* CHIMIA 74 (2020) 478-482 DOI: *https://doi.org/10.2533/chimia.2020.478*

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

50	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*

49	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

Three-Coordinate Iron(0) Complexes with N-Heterocyclic Carbene and Vinyltrimethylsilane Ligation: Synthesis, Characterization, and Ligand Substitution Reactions

Jun Cheng, Qi Chen, Xuebing Leng, Shengfa Ye*, Liang Deng*

Inorg. Chem.   58  (2019) 13129-13141

DOI:

https://doi.org/10.1021/acs.inorgchem.9b02009

46	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*

45	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.9b00767

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

38	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

36	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*

35	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

33	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

30	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

28	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

26	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*

25	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

23	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*

22	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*

21	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*

20	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

18	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*

17	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

15	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*

14	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*

13	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

11	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*

10	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

8	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*

7	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*

6	Combined Quantum Chemical and Spectroscopic Studies on Transition Metal Complexes with Coordinating Radicals Shengfa Ye, Franc Neese* Chemtracts 19 (2006) 77-88 DOI: *https://hdl.handle.net/21.11116/0000-0008-36A5-1*

5	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

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