宋金帅

作者: 时间:2021-03-11 点击数:

宋金帅 副教授

郑州大学化学学院元素化学研究所

Emailjssong@zzu.edu.cn

教育背景

2002.9-2006.6  厦门大学化学化工学院,化学学士

2006.9-2012.2  厦门大学化学化工学院,理学博士

工作经历

2012.2-2014.5    德国马普学会化学能源转换所,博士后

2014.6-2019.4    中科院福建物质结构研究所,研究助理、副研究员

2019.5至今 郑州大学,副研究员、副教授

研究方向

计算模拟复杂体系的催化反应机理研究;

发展可解释的、生成性的化学神经网络。

个人简介

量子化学专业,主要通过理论计算模拟化学反应过程,解释和预测复杂体系的催化反应,发掘反应中重要物种的电子结构与反应性关系的科学规律,研究对象包括生物酶催化、光催化、电催化、多孔材料催化等前沿科学领域;使用人工智能领域的图神经网络、强化学习等先进技术方法,发展高效的计算程序,设计高性能催化剂。目前在Angew. Chem. Int. Ed., ACS Catal., Nat. Commun., Coord. Chem. Rev., Chem. Commun., J. Catal.等期刊上发表SCI收录论文60余篇,论文的引用次数超过2000次。

欢迎对计算化学感兴趣的同学加入我们研究团队!

科研项目

2021  国家自然科学基金面上项目

2017 福建省科技自然基金青年项目

2016  国家自然科学基金青年科学基金项目

近年来发表论文

2022

1. Shi, Q.; Pei, Z.; Song, J.; Li, S.-J.; Wei, D.; Coote, M. L.; Lan, Y., Diradical Generation via Relayed Proton-Coupled Electron Transfer. J. Am. Chem. Soc. 2022.  https://doi.org/10.1021/jacs.1c12360

2. Liu, T.; Duan, R.; Wang, Y.; Li, S.; Qu, L.; Song, J.; Liu, Q.; Lan, Y., Mechanistic investigation of zwitterionic MOF-catalyzed enyne annulation using UNLPF-14-MnIII as catalyst. Chin. Chem. Lett. 2022. https://doi.org/10.1016/j.cclet.2022.01.041

3. Jie, L.-H.; Guo, B.; Song, J.; Xu, H.-C., Organoelectrocatalysis Enables Direct Cyclopropanation of Methylene Compounds. J. Am. Chem. Soc. 2022, 144 (5), 2343-2350.

4. Chen, M.; Wu, Z.-J.; Song, J.; Xu, H.-C., Electrocatalytic Allylic C–H Alkylation Enabled by a Dual-Function Cobalt Catalyst. Angew. Chem. Int. Ed. 2022. https://doi.org/10.1002/anie.202115954

2021

5. Zheng, Y.-T.; Song, J.; Xu, H.-C., Electrocatalytic Dehydrogenative Cyclization of 2-Vinylanilides for the Synthesis of Indoles. J. Org. Chem. 2021, 86 (22), 16001-16007.

6. Zhang, Q.-Y.; Li, S.-J.; Wang, Y.; Song, J.; Lan, Y.; Wei, D., Insights into the chiral sulfide/selenide-catalyzed electrophilic carbothiolation of alkynes: mechanism and origin of axial chirality. Org. Chem. Front. 2021, 8 (9), 1983-1990.

7. Yuan, B.-B.; Song, J.-S.; Yan, X.-Y.; Xiao, H.; Li, C.-S., Theoretical Study of Electronic Structure, Formation Mechanism and Intramolecular Sulfoxide Imidation Reactivity of Iron Phthalocyanine Nitrene Complex. Chin. J. Struct. Chem. 2021, 40 (4), 415-423.

8. Yang, C.; Song, J.; Ding, Y.; Ren, H.; Yu, M.; Zhang, H.; Li, Z., Solvent-dependent tautomeric equilibrium between fluorescent colorimetric probes with dual mitochondrial/liposome targetability. Dyes Pigm. 2021, 191, 109377.

9. Yan, H.; Song, J.; Zhu, S.; Xu, H.-C., Synthesis of Acridinium Photocatalysts via Site-Selective C-H Alkylation. CCS Chem. 2021, 3, 317-325.

10. Nie, X.; Xu, T.; Song, J.; Devaraj, A.; Zhang, B.; Chen, Y.; Liao, S., Radical Fluorosulfonylation: Accessing Alkenyl Sulfonyl Fluorides from Alkenes. Angew. Chem. Int. Ed. 2021, 60 (8), 3956-3960.

11. Ma, Q.; Song, J.; Zhang, X.; Jiang, Y.; Ji, L.; Liao, S., Metal-free atom transfer radical polymerization with ppm catalyst loading under sunlight. Nat. Commun. 2021, 12 (1), 429.

12. Long, H.; Huang, C.; Zheng, Y.-T.; Li, Z.-Y.; Jie, L.-H.; Song, J.; Zhu, S.; Xu, H.-C., Electrochemical C–H phosphorylation of arenes in continuous flow suitable for late-stage functionalization. Nat. Commun. 2021, 12 (1), 6629.

13. Lin, W.-X.; Pei, Z.; Gong, C.; Mo, H.; Yang, K.; Qu, L.-B.; Wei, D.; Song, J.-S.; Li, S.-J.; Lan, Y., Is the reaction sequence in phosphine-catalyzed [8+2] cycloaddition controlled by electrophilicity? Chem. Commun. 2021, 57 (6), 761-764.

14. Huang, C.; Li, Z.-Y.; Song, J.; Xu, H.-C., Catalyst- and Reagent-Free Formal Aza-Wacker Cyclizations Enabled by Continuous-Flow Electrochemistry. Angew. Chem. Int. Ed. 2021, 60 (20), 11237-11241.

15. Hou, Z.-W.; Liu, D.-J.; Xiong, P.; Lai, X.-L.; Song, J.; Xu, H.-C., Site-Selective Electrochemical Benzylic C−H Amination. Angew. Chem. Int. Ed. 2021, 60 (6), 2943-2947.

16. Chen, Z.; Song, J.; Chen, X.; Zhou, C.; Wu, W., N-Body Reduced Density Matrix-Based Valence Bond Theory and Its Applications in Diabatic Electronic-Structure Computations. Acc. Chem. Res. 2021, 54 (20), 3895-3905.

17. Cai, C.-Y.; Wu, Z.-J.; Liu, J.-Y.; Chen, M.; Song, J.; Xu, H.-C., Tailored cobalt-salen complexes enable electrocatalytic intramolecular allylic C–H functionalizations. Nat. Commun. 2021, 12 (1), 3745.

2020

18. Zhang, H.; Yuan, R.; Song, J.; Li, X.; Zeng, Y.; Mo, Y., Side-On versus End-On Binding Modes between Metal Cations and (NHC)AlAl(NHC). Organometallics 2020, 39 (17), 3240-3249.

19. Yu, Y.; Chakraborty, P.; Song, J.; Zhu, L.; Li, C.; Huang, X., Easy access to medium-sized lactones through metal carbene migratory insertion enabled 1,4-palladium shift. Nat. Commun. 2020, 11 (1), 461.

20. Yan, X.; Song, J.; Lu, Q.; Li, C., Mechanistic insights into the crucial roles of Glu76 residue in nickel-dependent quercetin 2,4-dioxygenase for quercetin oxidative degradation. J. Catal. 2020, 387, 73-83.

21. Wang, X.; Wang, Y.; Song, J.; Wei, D., Insights into N-heterocyclic carbene and Lewis acid cooperatively catalyzed oxidative [3 + 3] annulation reactions of α,β-unsaturated aldehyde with 1,3-dicarbonyl compounds. Org. Chem. Front. 2020, 7, 1113-1121.

22. Lai, X.-L.; Shu, X.-M.; Song, J.; Xu, H.-C., Electrophotocatalytic Decarboxylative C–H Functionalization of Heteroarenes. Angew. Chem. Int. Ed. 2020, 59 (26), 10626-10632.

2019

23. Zhang, J.; Shan, C.; Zhang, T.; Song, J.; Liu, T.; Lan, Y., Computational advances aiding mechanistic understanding of silver-catalyzed carbene/nitrene/silylene transfer reactions. Coord. Chem. Rev. 2019, 382, 69-84.

24. Zhang, C.; Wang, Z.; Song, J.; Li, C.; Mo, Y., Bonding and Diels–Alder reactions of substituted 2-borabicyclo(1.1.0)but-1(3)-enes: a theoretical study. Theor. Chem. Acc. 2019, 138 (9), 106.

25. Yan, H.; Mao, Z.-Y.; Hou, Z.-W.; Song, J.; Xu, H.-C., A diastereoselective approach to axially chiral biaryls via electrochemically enabled cyclization cascade. Beilstein J. Org. Chem. 2019, 15, 795-800.

26. Xu, H.-H.; Song, J.; Xu, H.-C., Electrochemical Difluoromethylation of Electron-Deficient Alkenes. ChemSusChem 2019, 12 (13), 3060-3063.

27. Xu, F.; Long, H.; Song, J.; Xu, H.-C., De Novo Synthesis of Highly Functionalized Benzimidazolones and Benzoxazolones through an Electrochemical Dehydrogenative Cyclization Cascade. Angew. Chem. Int. Ed. 2019, 58 (27), 9017-9021.

28. Wu, Z.-J.; Su, F.; Lin, W.; Song, J.; Wen, T.-B.; Zhang, H.-J.; Xu, H.-C., Scalable Rhodium(III)-Catalyzed Aryl C−H Phosphorylation Enabled by Anodic Oxidation Induced Reductive Elimination. Angew. Chem. Int. Ed. 2019, 58 (47), 16770-16774.

29. Wu, P.; Fan, F.; Song, J.; Peng, W.; Liu, J.; Li, C.; Cao, Z.; Wang, B., Theory Demonstrated a “Coupled” Mechanism for O2 Activation and Substrate Hydroxylation by Binuclear Copper Monooxygenases. J. Am. Chem. Soc. 2019, 141 (50), 19776-19789.

30. Wang, B.; Cao, Z.; Rovira, C.; Song, J.; Shaik, S., Fenton-Derived OH Radicals Enable the MPnS Enzyme to Convert 2-Hydroxyethylphosphonate to Methylphosphonate: Insights from Ab Initio QM/MM MD Simulations. J. Am. Chem. Soc. 2019, 141 (23), 9284-9291.

31. Lu, Q.; Song, J.; Wu, P.; Li, C.; Thiel, W., Mechanistic Insights into the Directing Effect of Thr303 in Ethanol Oxidation by Cytochrome P450 2E1. ACS Catal. 2019, 9 (6), 4892-4901.

2018

32. Zhou, H.; Ge, L.; Song, J.; Jian, W.; Li, Y.; Li, C.; Bao, H., HOTf-Catalyzed Alkyl-Heck-type Reaction. iScience 2018, 3, 255-263.

33. Zhao, H.-B.; Xu, P.; Song, J.; Xu, H.-C., Cathode Material Determines Product Selectivity for Electrochemical C−H Functionalization of Biaryl Ketoximes. Angew. Chem. Int. Ed. 2018, 57 (46), 15153-15156.

34. Zhang, M.; Wei, J.; Song, J.; Wu, P.; Li, C., QM/MM Study of the Second Harmonic Generation and Two-photon Absorption Properties of a Fluorescent Proteins-Dreiklang. Chin. J. Struct. Chem. 2018, 37 (9), 1393-1403.

35. Zhang, C.; Fan, F.; Wang, Z.; Song, J.; Li, C.; Mo, Y., B-Heterocyclic Carbene Arising from Charge Shift: A Computational Verification. Chem. Eur. J. 2018, 24 (40), 10216-10223.

36. Xiong, P.; Xu, H.-H.; Song, J.; Xu, H.-C., Electrochemical Difluoromethylarylation of Alkynes. J. Am. Chem. Soc. 2018, 140 (7), 2460-2464.

37. Xiong, P.; Long, H.; Song, J.; Wang, Y.; Li, J.-F.; Xu, H.-C., Electrochemically Enabled Carbohydroxylation of Alkenes with H2O and Organotrifluoroborates. J. Am. Chem. Soc. 2018, 140 (48), 16387-16391.

38. Ning, T.; Song, J.; Wei, J.; Zhang, M.; Lu, Q.; Huang, J.; Wu, P.; Li, C., Control of the Electronic Structure of Manganese Nitrido Complexes by Para Ring Substituents: a Theoretical Study. Chin. J. Struct. Chem. 2018, 37 (10), 1541-1549.

39. Lu, Q.; Song, J.; Zhang, M.; Wei, J.; Li, C., A theoretical study on the mechanism of hydrogenation of carboxylic acids catalyzed by the Saito catalyst. Dalton Trans. 2018, 47 (7), 2460-2469.

40. Long, H.; Song, J.; Xu, H.-C., Electrochemical synthesis of 7-membered carbocycles through cascade 5-exo-trig/7-endo-trig radical cyclization. Org. Chem. Front. 2018, 5 (21), 3129-3132.

41. Liu, F.; Song, J.; Lu, Q.; Wei, J.; Zhang, M.; Huang, J.; Li, C., QM/MM and MD Studies of the First Proton Transfer for O2 Activation in the Catalytic Cycle of Cytochrome P450cin. Chin. J. Struct. Chem. 2018, 37 (12), 1907-1915.

42. Kong, X.; Song, J.; Liu, J.; Meng, M.; Yang, S.; Zeng, M.; Zhan, X.; Li, C.; Fang, X., Bronsted Base-Catalyzed Annulation of Allyl Ketones and Alkynyl 1,2-Diketones. Chem. Commun. 2018, 54 (34), 4266-4269.

43. Hou, Z.-W.; Yan, H.; Song, J.-S.; Xu, H.-C., Electrochemical Synthesis of (Aza)indolines via Dehydrogenative [3+2] Annulation: Application to Total Synthesis of (±)-Hinckdentine A. Chin. J. Chem. 2018, 36 (10), 909-915.

44. He, Y.-P.; Yuan, L.-B.; Song, J.-S.; Chen, G.-H.; Lin, Q.; Li, C.; Zhang, L.; Zhang, J., Optical Resolution of the Water-Soluble Ti4(embonate)6 Cages for Enantioselective Recognition of Chiral Drugs. Chem. Mater. 2018, 30 (21), 7769-7775.

2017

45. Zhao, H.-B.; Liu, Z.-J.; Song, J.; Xu, H.-C., Reagent-Free C−H/N−H Cross-Coupling: Regioselective Synthesis of N-Heteroaromatics from Biaryl Aldehydes and NH3. Angew. Chem. Int. Ed. 2017, 56 (41), 12732-12735.

46. Zhao, H.-B.; Hou, Z.-W.; Liu, Z.-J.; Zhou, Z.-F.; Song, J.; Xu, H.-C., Amidinyl Radical Formation through Anodic N−H Bond Cleavage and Its Application in Aromatic C−H Bond Functionalization. Angew. Chem. Int. Ed. 2017, 56 (2), 587-590.

47. Zhang, M.; Song, J.; Lu, Q.; Wei, J.; Wu, P.; Li, C., Beryllium and Boron decoration form planar tetracoordinate carbon strips at the edge of BCN nanoribbons result in energy gap opposite variation and third-order nonlinear optical response improvement. Chem. Phys. Lett. 2017, 685, 432-437.

48. Römelt, C.; Song, J.; Tarrago, M.; Rees, J. A.; van Gastel, M.; Weyhermüller, T.; DeBeer, S.; Bill, E.; Neese, F.; Ye, S., Electronic Structure of a Formal Iron(0) Porphyrin Complex Relevant to CO2 Reduction. Inorg. Chem. 2017, 56 (8), 4745-4750.

49. Qian, X.-Y.; Li, S.-Q.; Song, J.; Xu, H.-C., TEMPO-Catalyzed Electrochemical C–H Thiolation: Synthesis of Benzothiazoles and Thiazolopyridines from Thioamides. ACS Catal. 2017, 7 (4), 2730-2734.

50. Hou, Z.-W.; Mao, Z.-Y.; Song, J.; Xu, H.-C., Electrochemical Synthesis of Polycyclic N-Heteroaromatics through Cascade Radical Cyclization of Diynes. ACS Catal. 2017, 7, 5810-5813.

 

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