Prof. Chunsen Li
Tel.：0591-63173253
E-mail: chunsen.li@fjirsm.ac.cn
Research Interests：
Theoretical computational chemistry of catalytic systems, theoretical chemical simulation of functional materials, and theoretical simulation of valence bonds in chemical reactions.
Publications：
1. Zhou, H.; Ge, L.; Song, J. S.; Jian W. J.; Li, Y. J.; Li, C. S.*; Bao, H. L.* "HOTF-Catalyzed Alkyl-Heck-Type Reaction" iScience 2018.
2. Kong X. W.; Song, J. S.; Liu, J.; Meng, M.; Yang, S.; Zeng, M.; Li, C. S.*; Fang, X. Q.* "Bronsted base-catalyzed annulation of allyl ketones and alkynyl 1,2-diketones" Chem. Commun. 2018. 54, 4266-4269
3. Lu, Q. Q.; Song, J. S.; Zhang, M. Y.; Wei, J.; Li, C. S.* "Theoretical study on the mechanism of hydrogenation of carboxylic acids catalyzed by the Saito catalyst" Dalton Trans. 2018. 47(7), 2460-2469.
4. Yu, Y. H.; Lu, Q. Q.; Chen, G.; Li, C. S.*; Huang, X. L.* "Palladium-Catalyzed Intermolecular Acylation of Aryldiazoesters with ortho-Bromobenzaldenhydes" Angew. Chem. Int. Ed. 2018, 57,319-323.
5. Liu, B. W.+; Zhang, M. Y.+; Jiang, X. M.*; Li, S. F.; Zeng, H. Y.; Wang, G. Q.; Fan, Y. H.; Su, Y. F.; Li, C. S.*; Guo, G. C.*; Huang, J. S. "Large Second-Harmonic Generation Responses Achieved by the Dimeric [Ge2Se4(μ-Se2)]4- Functional Motif in Polar Polyselenides A4Ge4Se12 (A=Rb,Cs)" Chem. Mater. 2017, 29, 9200-9207.
6. Liao, Y.; Lu, Q. Q.; Chen, G.; Yu, Y. H.; Li, C. S.*; Huang, X. L.* "Rhodium-Catalyzed Azide-Alkyne Cycloaddition of Internal Ynamides: Regioselective Assembly of 5-Amino-triazoles under Mild Conditions" ACS Catal. 2017, 7 , 7529-7534.
7. Dai, W.*; Shang, S. S.; Lv, Y.; Li, G. S.; Li, C. S.*; Gao, S.* "Highly Chemoselective and Enantioselective Catalytic Oxidation of Heteroaromatic Sulfides via High-Valent Manganese(IV)-Oxo Cation Radical Oxidizing Intermediates", ACS Catal. 2017, 7, 4890-4895.
8. Ye, L. T.+; Zhang, M. Y.+; Huang, P.; Guo, G. C.; Hong, M. C.; Li, C. S.*; Irvine, J. T. S.*; Xie, K.* "Enhancing CO2 electrolysis through synergistic control of non-stoichiometry and doping to tune cathode surface structures", Nature Communications 2017, 8, 14785.
9. Huang, J.; Li, C. S.*; Wang, B. J.; Sharon, D. A.; Wu, W.*; Shaik, S.* "Selective Chlorination of Substrates by Halogenase SyrB2 is Controlled by the Protein According to a Combined Quantum Mechanics/Molecular Mechanics and Molecular Dynamics Study", ACS Catal. 2016, 6, 2694-2704.
10. Chen, G.; Song, J. S.; Yu, Y. H.; Luo, X. S.; Li, C. S.*; Huang, X. L.* "Aminofluorination: transition-metal-free N-F bond insertion of diazocarbonyl compounds", Chem. Sci. 2016, 7, 1786-1790.
11. Wang, B. J.; Li, C. S.; Dubey, K. D.; Shaik, S.* "Quantum Mechanical/Molecular Mechanical Calculated Reactivity Networks Reveal How Cytochrome P450cam and Its T252A Mutant Select Their Oxidation Pathways", J. Am. Chem. Soc. 2015, 137, 7379-7390.
12. Wang, Y.; Song, J. S.; Ma, X.; Xue, Z. Z.; Hu S. M.; Fu, R. B.; Li, C. S.*; Sheng, T. L.*; Wu, X. T. "Synthesis, Crystal Structure and MMCT of New Cyanide-bridged Complexes cis-MII(dppm)2(CN)2(FeIIIX3)2(M=Ru, Os)", RSC Adv. 2015, 5, 3399-3407.
13. Wang, B. J.; Usharani, D.; Li, C. S.; Shaik, S.* "Theory Uncovers an Unusual Mechanism of DNA Repair of a Lesioned Adenine by AlkB Enzymes", J. Am. Chem. Soc. 2014, 136, 13895-13901.
14. Usharani, D.; Lai, W. Z.; Li, C. S.; Chen, H.; Danovich, D.; Shaik, S.* "A tutorial for understanding chemical reactivity through the valence bond approach", Chem. Soc. Rev. 2014, 43, 4968-4988.
15. Kim, Y. M.; Cho, K.-B.; Cho, J.; Wang, B.; Li, C. S.; Shaik, S.*; Nam, W.* "A Mononuclear Nonheme High-Spin Iron(III)-Hydroperoxo Complex as an Active Oxidant in Sulfoxidation Reaction", J. Am. Chem. Soc. 2013, 135, 8838-8841.
16. Wang, B.; Li, C. S.; Cho, K.-B.; Nam, W.*; Shaik, S.* "The FeIII(H2O2) Complex as a Highly Efficient Oxidant in Sulfoxidation Reactions: Revival of an Underrated Oxidant in Cytochrome P450", J. Chem. Theory Comput. 2013, 9, 2519-2525.
17. Usharani, D.; Janardanan, D.; Li, C. S.; Shaik, S.* "A Theory for Bioinorganic Chemical Reactivity of Oxometal Complexes and Analogous Oxidants: The Exchange and Orbital-Selection Rules", Acc. Chem. Res. 2013, 46, 471-482.
18. Li, C. S.; Shaik, S.* "How Do PerfluorinatedAlkanoic Acids Elicit Cytochrome P450 to Catalyze Methane Hydroxylation? An MD and QM/MM Study", RSC Adv. 2013, 3, 2995-3005.
19. Lai, W. Z.+; Li, C. S.+; Chen, H.; Shaik, S.* "Hydrogen-Abstraction Reactivity Patterns from A to Y: The Valence Bond Way", Angew. Chem. Int. Ed. 2012, 51, 5556-5578.
20. Li, C. S.; Danovich, D.; Shaik, S.* "Blended Hydrogen Atom Abstraction and Proton-Coupled Electron Transfer Mechanisms of Closed-Shell Molecules", Chem. Sci. 2012, 3, 1903-1918.
21. Li, C. S.; Wu, W.*; Cho, K.-B.; Shaik, S.* "Oxidation of Tertiary Amines by Cytochrome P450-Kinetic Isotope Effect as a Spin-State Reactivity Probe", Chem. Eur. J. 2009, 15, 8492-8503.
22. Li, C. S.; Zhang, L. X.; Zhang, C.; Hirao, H.; Wu, W.*; Shaik, S.* "Which Oxidant Is Really Responsible for Sulfur Oxidation by Cytochrome P450?", Angew. Chem. Int. Ed. 2007, 46, 8168-8170.
23. Li, C. S.; Wu, W.*; Kumar, D.; Shaik, S.* "Kinetic Isotope Effect Is a Sensitive Probe of Spin State Reactivity in C-H Hydroxylation of N,N-Dimethylaniline by Cytochrome P450", J. Am. Chem. Soc. 2006, 128, 394-395.
