Zhang, Xinglong - Agency for Science Technology and Research -

个人简介

Doctor of Philosophy, University of Oxford (2019) Master of Arts (cantab.), University of Cambridge (2018) MSc in Theoretical and Computational Chemistry (Distinction), University of Oxford (2016) Bachelor of Arts (Incorporation), University of Oxford (2015) Bachelor of Arts (Hons), First class in all subjects, University of Cambridge (2014) IA Biology of Cells; IA Physiology of Organisms; IA Chemistry (top student); IA Maths (course B) IB Chemistry A (top student); IB Chemistry B; IB Maths; (IB Materials Science course F) II Chemistry Career break: Fulltime National Service, Singapore Armed Forces (Jan 2009 - Nov 2010) Cambridge GCE A Level, National Junior College, Singapore (2008) Cambridge GCE O Level, Yishun Town Secondary School, Singapore (2006)

研究领域

We are interested in employing electronic structure theory calculations, mainly relying on density funnctional theory (DFT), to perform computational mechanistic investigations of complex organic and organometallic catalytic systems of both academic and industrial significance. We currently focus on transition-metal catalysed C–H functionalisation as well as organocatalytic asymmetric synthesis for complex molecules constructions. We are building up capabililies in applying machine learning interatomic potentials (MLIPs) to study traditionally challenging chemical systems such as dynamic and entropic effects that are hard to capture accurately with static DFT. Our interests also include coding and workflow development to facilitate high-throughput quantum chemical studies and machine learning applications, with the goal of streamlining computational research practices.

近期论文

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Congested C(sp3)-rich Architectures by Iron-catalyzed Conjunctive Alkylation Tan. T.-D.; Serviano, J.; Luo, X.; Qian, P.-C.; Holland P.;* Zhang, X.;*# Koh, M. J.* Nat. Catal. , 2024, In Press. Non-crystalline Zeolitic Imidazolate Frameworks Tethered with Ionic Liquids as Catalysts for CO2 Conversion into Cyclic Carbonates Wang, J.;* Li, X.; Yi, G.; Teong S. P.; Chan S. P.; Zhang, X.;*# Zhang, Y.* ACS Appl. Mater. Interfaces , 2024, In Press. Non-Directed C–H/C–F Coupling for the Synthesis of α-Fluoro Olefinated Arenes Porey, S.; Bairagi, Y.; Guin, S.; Zhang, X.;*# Maiti, D.* ACS Catal. , 2023, Accepted. Directing Group Assisted para-Selective C-H Alkynylation of Unbiased Arenes Enabled by Rhodium Catalysis Dutta, U.;† Prakash, G.;† Devi, K.; Borah, K; Zhang, X.;*# Maiti, D.* Chem. Sci., 2023, Accepted. Access to Unsaturated Bicyclic Lactones by Overriding Conventional C(sp3)−H Site Selectivity Das, J.; Ali, W.; Ghosh, A.; Pal, T.; Mandal1, A.; Chitrala, T.; Dutta, S.; Pothikumar, R.; Ge, H.;* Zhang, X.;*# Maiti, D.* Nat. Chem., 2023, In press. DOI: 10.1038/s41557-023-01295-x Accelerating Explicit Solvent Models of Heterogeneous Catalysts with Machine Learning Interatomic Potentials Chen, B. W. J.;* Zhang, X.;* Zhang, J. Chem. Sci., 2023, 14, 8338-8354. Chiral Phosphoric Acid Catalyzed Asymmetric Hydrolysis of Biaryl Oxazepines for the Synthesis of Axially Chiral Biaryl Amino Phenol Derivatives Wei, L.; Li, J.; Zhao, Y.; Zhou, Q.; Wei, Z.; Chen, Y.; Zhang, X.;*# Yang, X.* Angew. Chem. Int. Ed. 2023, 62, e202306864; Angew. Chem. 2023, 135, e202306864. Atroposelective Access to 1,3-Oxazepine-Containing Bridged Biaryls via Carbene-Catalyzed Desymmetrization of Imines Yang, X.;* Wei, L.; Wu, Y.; Zhou, L.; Zhang, X.;*# Chi, Y. R.* Angew. Chem. Int. Ed. 2023, 62, e202211977; Angew. Chem. 2023, 135, e202211977. (Highlighted by List, B.; Iniutina, A. Synfacts, 2022, 18(12), 1362) Dual Ligand Enabled Non-Directed C−H Chalcogenation of Arenes and Heteroarenes Sinha, S. K.,† Panja, S.;† Grover, J.;† Hazra, P. S.; Pandit, S.; Bairagi, Y.; Zhang, X.;*# Maiti, D.* J. Am. Chem. Soc. 2022, 144, 27, 12032-12042. Programmable Selective Acylation of Saccharides Mediated by Carbene and Boronic Acid Lv, W-X.; Chen, H.; Zhang, X.;# Ho, C. C.; Liu, Y.; Wu, S.; Wang, H.; Jin, Z.; Chi, Y. R.* Chem 2022, 8, 1518-1534. (Highlighted by X-MOL (in Chinese)) Carbene-Catalyzed Enantioselective Sulfonylation of Enone Aryl Aldehydes: A New Mode of Breslow Intermediate Oxidation Deng, R.;† Wu, S.;† Mou, C.;† Liu, J.; Zheng, P.;* Zhang, X.;*# Chi, Y. R.* J. Am. Chem. Soc. 2022, 144, 12, 5441-5449. (Highlighted by X-MOL (in Chinese)) Catalytic atroposelective synthesis of axially chiral benzonitriles via chirality control during bond dissociation and CN group formation Lv, Y.;† Luo, G.;† Liu, Q.; Jin, Z.;* Zhang, X.;*# Chi, Y. R.* Nat. Commun. 2022, 13, 36. Synthesis of C-glycosides by Ti-catalyzed stereoselective glycosyl radical functionalization Jiang, Y.; Wang, Q.*; Zhang, X.;*# Koh, M. J.* Chem 2021, 7, 12, 3377-3392. Enantioselective Modification of Sulfonamides and Sulfonamide-Containing Drugs via N-Heterocyclic Carbene Organic catalysis Song, R;† Liu, Y;† Majhi, P. K.; Ng, P. L.; Hao, L.; Xu, J.; Tian, W.;* Zhang, L.; Liu, H.; Zhang, X.;*# Chi, Y. R.* Org. Chem. Front. 2021, 8, 2413-2419. (HOT article) Carbene-Catalyzed Activation of Remote Nitrogen Atoms of (benz)imidazole-derived aldimines for Enantioselective Synthesis of Heterocycles Yang, X.;† Xie Y.;† Xu, J.; Ren, S.; Mondal, B.; Zhou, L.; Tian, W.;* Zhang, X.;*# Hao, L.; Jin, Z.; Chi, Y. R.* Angew. Chem. Int. Ed. 2021, 60, 7906-7912. Solution-Phase Conformational/Vibrational Anharmonicity in Co-Monomer Incorporation Polyolefin Catalysis Lawniczak, J. J.;# Zhang, X.;# Christianson, M.; Bailey, B.; Bremer, S.; Barcia, S.; Mukhopadhyay, S.; Klosin, J.; Miller, T. F.;*# J. Phys. Chem. A. 2022, 126, 39, 6858–6869. Phosphine-Phenoxide Nickel Catalysts for Ethylene/Acrylate Copolymerization: Olefin Coordination and Complex Isomerisation Studies Relevant to the Mechanism of Catalysis Shoshani, M. M.;† Xiong, X.;† Lawniczak, J. J.;# Zhang, X.;# Miller, T. F.;*# Agapie, T.* Organometallics. 2022, 41, 15, 2119–2131. Electronic Structure of Super-Oxidized Radical Cationic Dodecaborate-Based Clusters Li. B.;§# Zhang, X.;# Stauber, J.; Miller, T. F.;*# Spokoyny, A.* J. Phys. Chem. A. 2021, 125, 28, 6141-6150. Efficient Copolymerization of Acrylate and Ethylene with Neutral P, O-Chelated Nickel Catalysts: Mechanistic Investigations of Monomer Insertion and Chelate Formation Xiong, X.;† Shoshani, M. M.;† Zhang, X.;†# Spinney, H; Nett, A.; Henderson, B.; Miller, T. F.;*# Agapie, T.* J. Am. Chem. Soc. 2021, 143, 17, 6516-6527. A Super-Oxidized Radical Cationic Icosahedral Boron Cluster Stauber, J. M.; Schwan, J.; Zhang, X.;# Axtell, J. C.; Jung, D.; McNicholas, B. J.; Oyala, P. H.; Martinolich, A. J.; Winkler, J. R.; See, K. A.; Miller, T. F.;*# Gray, H. B.;* Spokoyny, A.* J. Am. Chem. Soc. 2020, 142, 30, 12948–12953. Stereoretention in Styrene Heterodimerisation Promoted by One-Electron Oxidants Zhang, X.; Paton, R. S.* Chem. Sci. 2020, 11, 9309-9324. An Alkyne Linchpin Strategy for Drug:Pharmacophore Conjugation: Experimental and Computational Realization of a meta-Selective Inverse Sonogashira Coupling Porey, S.;† Zhang, X.;†# Bhowmick, S.; Singh V. K.; Guin, S.; Paton, R. S;*# Maiti, D.* J. Am. Chem. Soc. 2020, 142, 8, 3762-3774. (Highlighted by Synfacts, 2020, 16(04), 0418; Selected for JACS Early Career Investigators virtual issue) Palladium-Catalyzed Directed meta-Selective C−H Allylation of Arenes: Unactivated Internal Olefins as Allyl Surrogates Achar, T. K.;† Zhang, X.;†# Mondal, R.; Shanavas M. S.; Maiti, S.; Maity, S.; Pal, N.; Paton, R. S;*# Maiti, D.* Angew. Chem. Int. Ed. 2019, 58, 10353-10360. Iterative Arylation of Amino Acids and Aliphatic Amines via δ-C(sp3)−H Activation: Experimental and Computational Exploration Guin, S.;† Dolui, P.;† Zhang, X.;# Paul, S.; Singh, V. S.; Pradhan, S.; Chandrashekar, H. B.; Anjana, S. S., Paton, R. S.;*# Maiti, D.* Angew. Chem. Int. Ed. 2019, 58, 5633-5638. (Top Downloaded Paper, Wiley, 2018-2019) Post-Translational Site-selective Protein Backbone α-Deuteration Galan, S. R. G.; Wickens, J. R.; Dadova, J.; Ng, W.-L.; Zhang, X.;# Simion, R. A.;# Quinlan, R.; Pires, E.; Paton, R. S.;# Caddick, S.; Chudasama, V.;* Davis, B. G.* Nat. Chem. Biol. 2018, 14, 955-963.