Ye, Shengfa - Max-Planck-Institut für Kohlenforschung -

个人简介

2018-2020 Project Leader at the Max-Planck-Institut für Kohlenforschung 2011-2017 Group Leader at the MPI for Bioinorganic Chemistry; today: MPI CEC 2006-2011 Postdoc at the University of Bonn, Germany 2005-2006 Postdoc at the MPI for Bioinorganic Chemistry; today: MPI CEC 2005 Dr. rer. nat. (Chemistry) University of Stuttgart, Germany 2001 Master (Environmental Science) Peking University, China

研究领域

O2 and CO2 Activation Metalloenzymes play a vital role in metabolism; in particular, they are capable of functionalizing difficult substrates. These processes are remarkable because these transformations proceed with unprecedented level of regio-, chemo- and stereospecificity and, more importantly at mild conditions that can be hardly achieved by any industrial processes. Understanding the catalytic mechanisms of enzymatic reactions at the atomic level will enhance our knowledge for further design and synthesis of novel environmentally benign catalysts. Quantum chemical calculations contribute key information to this important field of investigation. Calculation of the spectroscopic parameters of potential reaction intermediates and comparison with experimentally determined properties is vital for the structural identification of short-lived species that are inaccessible to X-ray crystallography. Optimization of the structures of transition states in order to “connect” important intermediates and to predict reaction rates and kinetic isotope effects. Qualitative analysis of the electronic structures of the intermediates and transition states provides deep chemical insights into catalytic mechanisms and complicated electron transfer processes.

近期论文

查看导师新发文章（温馨提示：请注意重名现象，建议点开原文通过作者单位确认）

Qiao, Y., Theyssen, N., Spliethoff, B., Folke, J., Weidenthaler, C., Schmidt, W., Prieto, G., Ochoa-Hernández, C., Bill, E., Ye, S., Ruland, H., Schüth, F., & Leitner, W. (2021). Synthetic ferripyrophyllite: preparation, characterization and catalytic application. Dalton Transactions, 50(3), 850-857. doi:10.1039/D0DT03125A. Qiao, Y., Theyssen, N., Spliethoff, B., Folke, J., Weidenthaler, C., Schmidt, W., Prieto, G., Ochoa-Hernández, C., Bill, E., Ye, S., Ruland, H., Schüth, F., & Leitner, W. (2021). Synthetic ferripyrophyllite: preparation, characterization and catalytic application. Dalton Transactions, 50(3), 850-857. doi:10.1039/D0DT03125A. Mondal, B., & Ye, S. (2020). Hidden ligand noninnocence: A combined spectroscopic and computational perspective. Coordination Chemistry Reviews, 405: 213115. doi:10.1016/j.ccr.2019.213115. Chan, S.-C., Ang, Z. Z., Gupta, P., Ganguly, R., Li, Y., Ye, S., & England, J. (2020). Carbodicarbene Ligand Redox Noninnocence in Highly Oxidized Chromium and Cobalt Complexes. Inorganic Chemistry, 59(6), 4118-4128. doi:10.1021/acs.inorgchem.0c00153. Lin, Y.-H., Kutin, Y., van Gastel, M., Bill, E., Schnegg, A., Ye, S., & Lee, W.-Z. (2020). A Manganese(IV)-Hydroperoxo Intermediate Generated by Protonation of the Corresponding Manganese(III)-Superoxo Complex. Journal of the American Chemical Society, 142(33), 10255-10260. doi:10.1021/jacs.0c02756. Tarrago, M., & Ye, S. (2020). A Short Perspective on Electrochemical CO2 Reduction to CO. Chimia, 74(6), 478-482. doi:10.2533/chimia.2020.478. Huang, Z., Zheng, Y., Zhang, W.-X., Ye, S., Deng, L., & Xi, Z. (2020). Dinickelaferrocene: A Ferrocene Analogue with Two Aromatic Nickeloles Realized by Electron Back‐Donation from Iron. Angewandte Chemie International Edition, 59(34), 14394-14398. doi:10.1002/anie.202007222. Yu, C., Zhong, M., Zhang, Y., Wei, J., Ma, W., Zhang, W.-X., Ye, S., & Xi, Z. (2020). Butadienyl Diiron Complexes: Nonplanar Metalla‐Aromatics Involving σ‐Type Orbital Overlap. Angewandte Chemie International Edition, 59(43), 19048-19053. doi:10.1002/anie.202008986. Wong, J. W. L., Hua, S.-A., Demeshko, S., Dechert, S., Ye, S., & Meyer, F. (2020). Bis(pyrazolato) Bridged Diiron Complexes: Ferromagnetic Coupling in a Mixed‐Valent HS‐FeII/LS‐FeIII Dinuclear Complex. European Journal of Inorganic Chemistry, 2020(43), 4137-4145. doi:10.1002/ejic.202000697. Chen, T.-Y., Ho, P.-H., Spyra, C.-J., Meyer, F., Bill, E., Ye, S., & Lee, W.-Z. (2020). Ambiphilicity of a mononuclear cobalt(III) superoxo complex. Chemical Communications, 56(94), 14821-14824. doi:10.1039/D0CC05337F. Roy, L., Mondal, B., & Ye, S. (2020). Computational mechanistic insights into non-noble-metal-catalysed CO2 conversion. Dalton Transactions, 49(46), 16608-16616. doi:10.1039/D0DT03096A. Roy, L., Al-Afyouni, M. H., DeRosha, D. E., Mondal, B., DiMucci, I. M., Lancaster, K. M., Shearer, J., Bill, E., Brennessel, W. W., Neese, F., Ye, S., & Holland, P. L. (2019). Reduction of CO2 by a masked two-coordinate cobalt(I) complex and characterization of a proposed oxodicobalt(II) intermediate. Chemical Science, 10(3), 918-929. doi:10.1039/C8SC02599A. Neese, F., Atanasov, M., Bistoni, G., Maganas, D., & Ye, S. (2019). Chemistry and Quantum Mechanics in 2019: Give Us Insight and Numbers. Journal of the American Chemical Society, 141(7), 2814-2824. doi:10.1021/jacs.8b13313. Chang, H.-C., Mondal, B., Fang, H., Neese, F., Bill, E., & Ye, S. (2019). 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. Journal of the American Chemical Society, 141(6), 2421-2434. doi:10.1021/jacs.8b11429. Moore, J. T., Chatterjee, S., Tarrago, M. F. X., Clouston, L. J., Sproules, S., Bill, E., Bernales, V., Gagliardi, L., Ye, S., Lancaster, K. M., & Lu, C. C. (2019). Enhanced Fe-Centered Redox Flexibility in Fe–Ti Heterobimetallic Complexes. Inorganic Chemistry, 58(9), 6199-6214. doi:10.1021/acs.inorgchem.9b00442. Cheng, J., Liu, J., Leng, X., Lohmiller, T., Schnegg, A., Bill, E., Ye, S., & Deng, L. (2019). A Two-Coordinate Iron(II) Imido Complex with NHC Ligation: Synthesis, Characterization, and Its Diversified Reactivity of Nitrene Transfer and C–H Bond Activation. Inorganic Chemistry, 58(11), 7634-7644. doi:10.1021/acs.inorgchem.9b01147. Lin, Y.-H., Cramer, H. H., van Gastel, M., Tsai, Y.-H., Chu, C.-Y., Kuo, T.-S., Lee, I.-R., Ye, S., Bill, E., & Lee, W.-Z. (2019). Mononuclear Manganese(III) Superoxo Complexes: Synthesis, Characterization, and Reactivity. Inorganic Chemistry, 58(15), 9756-9765. doi:10.1021/acs.inorgchem.9b00767. Wang, D., Leng, X., Ye, S., & Deng, L. (2019). Substrate Redox Non-innocence Inducing Stepwise Oxidative Addition Reaction: Nitrosoarene C–N Bond Cleavage on Low-Coordinate Cobalt(0) Species. Journal of the American Chemical Society, 141(19), 7731-7735. doi:10.1021/jacs.9b03726. Zhang, Y., Wei, J., Zhu, M., Chi, Y., Zhang, W.-X., Ye, S., & Xi, Z. (2019). Tetralithio Metalla‐aromatics with Two Independent Perpendicular Dilithio Aromatic Rings Spiro‐fused by One Manganese Atom. Angewandte Chemie International Edition, 58(28), 9625-9631. doi:10.1002/anie.201904681. Ghosh, M., Cramer, H. H., Dechert, S., Demeshko, S., John, M., Hansmann, M. M., Ye, S., & Meyer, F. (2019). A μ‐Phosphido Diiron Dumbbell in Multiple Oxidation States. Angewandte Chemie, International Edition, 58(40), 14349-14356. doi:10.1002/anie.201908213.