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  • Result: 98 articles.

98

An Isolable One-coordinate Lead(I) Radical with Strong g-Factor Anisotropy

Haonan Chen†, Wang Chen†, Dongmin Wang†, Yizhen Chen, Zheng Liu, Shengfa Ye*, Gengwen Tan*, Song Gao

Angew. Chem. Int. Ed.       (2024) e202402093 

DOI:

https://doi.org/10.1002/anie.202402093

97

Unusual Electronic Structures of an Electron Transfer Series of [Cr(μ-η1:η1-N2)Cr]0/1+/2+

Gao-Xiang Wang*, Chunxiao Shan, Wang Chen, Botao Wu, Peng Zhang, Junnian Wei*, Zhenfeng Xi, Shengfa Ye*

Angew. Chem. Int. Ed.       (2024) e202315386 

DOI:

https://doi.org/10.1002/anie.202315386

96

A Discrete, Boron-Containing Triangular Triradical

Quanchun Sun†, Haowei Chen†, Yu Zhao, Tao Wang, Runbo Pei, Yue Zhao, Shengfa Ye,* Xinping Wang*

Chem. Eur. J.   30  (2024) e202302582 

DOI:

95

Electrocatalytic Interconversions of CO2 and Formate on a Versatile Iron-Thiolate Platform

Yongxian Li, Jia-Yi Chen, Xinchao Zhang, Zhiqiang Peng, Qiyi Miao, Wang Chen, Fei Xie, Rong-Zhen Liao*, Shengfa Ye*, Chen-Ho Tung, Wenguang Wang*

J. Am. Chem. Soc.   145  (2023) 26915-26924 

DOI:

https://pubs.acs.org/doi/full/10.1021/jacs.3c09824

94

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.   145  (2023) 20578-20587 

DOI:

https://pubs.acs.org/doi/10.1021/jacs.3c07254

93

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 Chem.   5  (2023) 2473-2481 

DOI:

https://doi.org/10.31635/ccschem.023.202303053

92

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.    62  (2023) e202308192 

DOI:

91

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

90

Triplet Bismuthinidenes Featuring Unprecedented Giant and Positive Zero Field Splittings

Mengyuan Wu†, Wang Chen†, Dongmin Wang, Yizhen Chen, Shengfa Ye,* Gengwen Tan*

Natl. Sci. Rev.   10  (2023) nwad169 

DOI:

https://doi.org/10.1093/nsr/nwad169

89

A triplet stibinidene

Mengyuan Wu†, Hao Li†, Wang Chen†, Dongmin Wang, Yuhao He, Lei Xu, Shengfa Ye*, Gengwen Tan*

Chem   9  (2023) 2573-2584 

DOI:

https://doi.org/10.1016/j.chempr.2023.05.005

88

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

87

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

86

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

85

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

84

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

83

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

82

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

81

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

80

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

79

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

78

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

77

2H1C Mimicry: Bioinspired Iron and Zinc Complexes Supported by N,N,O Phenolate Ligands

Emily C. Monkcom, Hidde A. Negenman,Eduard Masferrer-Rius, Martin Lutz, Shengfa Ye,Eckhard Bill, Robertus J. M. Klein Gebbink*

Eur. J. Inorg. Chem.     (2022) e202101046 

DOI:

https://doi.org/10.1002/ejic.202101046

76

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

75

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

74

Noninnocent Behavior of a (3-Imino)indol-2-yl Ligand in Metal Complexes

Jianan Yang, Yingjie Ma, Qing Liu, Xuebing Leng, Shuangliu Zhou*, Shengfa Ye, Liang Deng*, Shaowu Wang*

Organometallics   41  (2022) 480-485 

DOI:

https://doi.org/10.1021/acs.organomet.2c00003

73

Facile Transformations of a Binuclear Cp*Co(II) Diamidonaphthalene Complex to Mixed-Valent Co(II)Co(III), Co(III)(μ-H)Co(III), and Co(III)(μ-OH)Co(III) Derivatives

Yufang Xie, Qiyi Miao, Wenhao Deng, Yilei Lu, Yinuo Yang, Xiaohui Chen, Rong-Zhen Liao, Shengfa Ye, Chen-Ho Tung, Wenguang Wang*

Inorg. Chem.   61  (2022) 2204-2210 

DOI:

https://doi.org/10.1021/acs.inorgchem.1c03451

72

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

71

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

70

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

69

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

68

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

67

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*

Chem. Commun.   56  (2020) 14821-14824 

DOI:

https://doi.org/10.1039/D0CC05337F

66

Computational mechanistic insights into non-noble-metal-catalysed CO2 conbersion

Lisa Roy, Bhaskar Mondal, Shengfa Ye*

Dalton Trans.   46  (2020) 16608-16616 

DOI:

https://doi.org/10.1039/D0DT03096A

65

Bis(pyrazolato) Bridged Diiron Complexes: Ferromagnetic Coupling in a Mixed-Valent HS-FeII/LS-FeIII Dinuclear Complex

Joanne W. L. Wong, Shao-An Hua, Serhiy Demeshko, Sebastian Dechert, Shengfa Ye, Franc Meyer*

Eur. J. Inorg. Chem.     (2020) 4137-4145 

DOI:

64

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

63

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

62

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

61

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

60

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

59

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

58

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

57

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

56

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

55

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

54

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

53

 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

52

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

51

Substrate Redox Non-innocence Inducing Stepwise Oxidative Addition Reaction: Nitrosoarene C–N Bond Cleavage on Low-Coordinate Cobalt(0) Species

Dongyang Wang, Xuebing Leng, Shengfa Ye, Liang Deng*

J. Am. Chem. Soc.   141  (2019) 7731-7735 

DOI:

https://doi.org/10.1021/jacs.9b03726

50

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

49

Chemistry and Quantum Mechanics in 2019: Give Us Insight and Numbers

Frank Neese*, Mihail Atanasov, Giovanni Bistoni, Dimitrios Maganas, Shengfa Ye

J. Am. Chem. Soc.   141  (2019) 2814-2824 

DOI:

https://doi.org/10.1021/jacs.8b13313

48

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

47

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

46

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

45

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

44

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

43

Electronic Structure and Spin Multiplicity of Iron Tetraphenylporphyrins in Their Reduced States as Determined by a Combination of Resonance Raman Spectroscopy and Quantum Chemistry

Christina Römelt, Shengfa Ye, Eckhard Bill, Thomas Weyhermüller, Maurice van Gastel, Frank Neese*

Inorg. Chem.   57  (2018) 2141-2148 

DOI:

https://doi.org/10.1021/acs.inorgchem.7b03018

42

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

41

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

40

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

39

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

38

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

37

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

36

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

35

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

34

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

33

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

32

 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

31

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

30

 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

29

Electronic, charge and magnetic interactions in three-centre systems

Alexa Paretzki , Ralph Hübner , Shengfa Ye , Martina Bubrin , Sara Kämper, Wolfgang Kaim

J. Mater. Chem. C   3  (2015) 4801-4809 

DOI:

https://doi.org/10.1039/C5TC00658A

28

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

27

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

26

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

25

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

24

 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

23

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

22

Reversible C–C Bond Formation between Redox-Active Pyridine Ligands in Iron Complexes

Thomas R. Dugan, Eckhard Bill, K. Cory MacLeod, Gemma J. Christian, Ryan E. Cowley, William W. Brennessel, Shengfa Ye, Frank Neese*, Patrick L. Holland*

J. Am. Chem. Soc.   134  (2012) 20352-20364 

DOI:

https://doi.org/10.1021/ja305679m

21
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

20

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

19

Electronic Structure of Nickel(II) and Zinc(II) Borohydrides from Spectroscopic Measurements and Computational Modeling

Patrick J. Desrochers*, Christopher A. Sutton, Micah L. Abrams, Shengfa Ye, Frank Neese, Joshua Telser*, Andrew Ozarowski, J. Krzystek

Inorg. Chem.   51  (2012) 2793-2805 

DOI:

https://doi.org/10.1021/ic201775c

18

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

17

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

16

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

15

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

14

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

13

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

12

Multireference ab initio studies of zero-field splitting and magnetic circular dichroism spectra of tetrahedral Co(II) complexes

Mahesh Sundararajan , Dmitry Ganyushin , Shengfa Ye, Frank Neese*

Dalton Trans.     (2009) 6021-6036 

DOI:

https://doi.org/10.1039/B902743B

11

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

10

Calibration of Modern Density Functional Theory Methods for the Prediction of 57Fe Mössbauer Isomer Shifts: Meta-GGA and Double-Hybrid Functionals

Michael Römelt, Shengfa Ye, Frank Neese*

Inorg. Chem.   48  (2009) 784-785 

DOI:

https://doi.org/10.1021/ic801535v

9

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

8

Spectroscopic and Computational Evaluation of the Structure of the High-Spin Fe(IV)-Oxo Intermediates in Taurine: α-Ketoglutarate Dioxygenase from Escherichia coli and Its His99Ala Ligand Variant

Sebastian Sinnecker, Nina Svensen, Eric W. Barr, Shengfa Ye, J. Martin Bollinger, Jr.*, Frank Neese*, Carsten Krebs*

J. Am. Chem. Soc.   129  (2007) 6168-6179 

DOI:

https://doi.org/10.1021/ja067899q

7

Theoretical bioinorganic chemistry: the electronic structure makes a difference

Barbara Kirchner, Frank Wennmohs, Shengfa Ye and Frank Neese

Curr. Opin. Chem. Biol.   11  (2007) 134-141 

DOI:

https://doi.org/10.1016/j.cbpa.2007.02.026

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

4

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

3

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

2

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

1

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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