宋金帅 教授
郑州大学化学学院，元素化学研究所
ORCID: 0000-0002-1909-9253
联系方式：
Email: 
学习经历：
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
2015.2-2019.4 中科院福建物质结构研究所，副研究员
2019.5至今 郑州大学，副研究员、副教授、教授
研究方向：
前沿交叉化学，通过理论计算解决多学科中的化学问题，主要包括：
(1) 复杂体系中的化学机制模拟，包括生物、药物、材料等领域；
(2) 人工智能+化学，发展可解释的、生成性的神经网络；
(3) 机器学习加速的高性能分子计算方法与程序开发。
热诚欢迎具有对理论化学感兴趣的、具有相关研究背景的优秀青年加入我们！
主持项目：
2021年 国家自然科学基金面上项目
2017年 福建省科技厅自然基金青年项目
2016年 国家自然科学基金青年科学基金项目
代表论文：(2018.01-2023.03)
2023
1. Chen, T.; Liu, W.; Gu, W.; Niu, S.; Lan, S.; Zhao, Z.; Gong, F.; Liu, J.; Yang, S.; Cotman, A. E.; Song, J.; Fang, X., Dynamic Kinetic Resolution of β-Substituted α-Diketones via Asymmetric Transfer Hydrogenation. J. Am. Chem. Soc. 2023, 145 (1), 585-599.
2. Zhang, Q.-Y.; Li, X.; Luo, J.; Li, X.; Song, J.; Wei, D. Cofactor-Free Dioxygenases-Catalyzed Reaction Pathway via Proton-Coupled Electron Transfer. J. Phys. Chem. B 2023, 127 (1), 95-103.
3. Zhang, H.; Wang, Y.; Lu, Q.; Song, J.; Duan, Y.; Zeng, Y.; Mo, Y., Captodative Effect Facilitates the Excitation in Diboron Molecule (CAAC)2B2(SH)2. Chem. Eur. J. 2023, doi: 10.1002/chem.202203817.
2022
4. Wang, P.; Zhang, H.; Zhao, M.; Ji, S.; Lin, L.; Yang, N.; Nie, X.; Song, J.; Liao, S., Radical Hydro-Fluorosulfonylation of Unactivated Alkenes and Alkynes. Angew. Chem. Int. Ed. 2022, 61 (39), e202207684.
5. Lai, X.-L.; Chen, M.; Wang, Y.; Song, J.; Xu, H.-C., Photoelectrochemical Asymmetric Catalysis Enables Direct and Enantioselective Decarboxylative Cyanation. J. Am. Chem. Soc. 2022, 144 (44), 20201-20206.
6. Cai, C.-Y.; Lai, X.-L.; Wang, Y.; Hu, H.-H.; Song, J.; Yang, Y.; Wang, C.; Xu, H.-C., Photoelectrochemical asymmetric catalysis enables site- and enantioselective cyanation of benzylic C–H bonds. Nat. Catal. 2022, 5 (10), 943-951.
7. 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, 144 (7), 3137-3145.
8. Long, H.; Chen, T.-S.; Song, J.; Zhu, S.; Xu, H.-C., Electrochemical aromatic C–H hydroxylation in continuous flow. Nat. Commun. 2022, 13 (1), 3945.
9. Sun, Y.; Zhao, B.; Wang, Y.; Chen, Z.; Qu, L.; Zhang, H.; Zhao, Y.; Song, J., Optimization of Potential Non-covalent Inhibitors for SARS-CoV-2 Main Protease Inspected by a Descriptor of Subpocket Occupancy. Phys. Chem. Chem. Phys. 2022, 24, 29940–29951.
10. Shao, L.-X.; Li, S.-J.; Feng, L.; Pei, X.-L.; Yu, X.-J.; Song, J.; Zhuang, J.-L., Layer-by-layer growth of ferrocene decorated metal–organic framework thin films and studies of their electrochemical properties. Appl. Surf. Sci. 2022, 596, 153525.
11. Luo, J.; Han, L.; Chen, K.-H.; Song, J.; Wei, D., A DFT study on mechanism and regioselectivity of NHC-catalyzed double acylation of aromatic 1,2-diketones with α,β-unsaturated ketones. New J. Chem. 2022, 46 (35), 17026-17031.
12. 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, 33 (9), 4281-4286.
13. 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.
14. 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, 61 (14), e202115954.
2021
15. 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.
16. 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.
17. Yuan, B.-B.; Song, J.; 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.
18. 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.
19. 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.
20. 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.
21. 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.
22. 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.
23. Lin, W.-X.; Pei, Z.; Gong, C.; Mo, H.; Yang, K.; Qu, L.-B.; Wei, D.; Song, J.; 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.
24. 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.
25. 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.
26. 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.
27. 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
28. 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.
29. 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.
30. 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.
31. 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.
32. 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
33. 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.
34. 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.
35. 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.
36. Xu, H.-H.; Song, J.; Xu, H.-C., Electrochemical Difluoromethylation of Electron-Deficient Alkenes. ChemSusChem 2019, 12 (13), 3060-3063.
37. 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.
38. 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.
39. 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.
40. 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.
41. 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
42. 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.
43. 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.
44. 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.
45. 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.
46. Xiong, P.; Xu, H.-H.; Song, J.; Xu, H.-C., Electrochemical Difluoromethylarylation of Alkynes. J. Am. Chem. Soc. 2018, 140 (7), 2460-2464.
47. 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.
48. 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.
49. 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.
50. 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.
51. 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.
52. 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.
53. Hou, Z.-W.; Yan, H.; Song, J.; 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.
54. He, Y.-P.; Yuan, L.-B.; Song, J.; 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.
