个人简历

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

研究领域

"""Mechanistic studies r
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Organometallic catalysisr
Transition metal (TM) catalysed C–H functionalisations present many opportunities for organic synthesis by forging useful C–X (where X = B, C, O, N, S, halogens) bonds from unreactive, ubiquitous C–H bonds present in many organic molecules. The use of TMs to selectively functionalise C–H bonds is particularly attractive as it provides atom economical ways to either convert small alkanes to higher valued, functionalised molecules or directly manipulating complex molecules with other functional groups present. Due to the multistep nature of these complex mechanisms, an understanding of the full catalytic cycle is essential in determining the key intermediates and turnover-frequency determining step. We applied electronic structure calculations, mainly density functional theory (DFT) studies, to elucidate the reaction mechanism.r
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Chemical biologyr
The labelling of α-C of amino acid residues can be useful as potential probes for investigating chemical structures and mechanisms. This is especially important if intact small peptides and proteins can be labelled in situ. Dehydroalanine (Dha) amino acid residue, formed from postsynthetic modifications and normal metabolism, can serve as a target for deteuration at its α-C. The mechanism for the formation of dehydroalanine from dialkylated cysteine residue can be investigated using quantum mechanical tools such as DFT. The competing mechanisms of E2 elimination vs deprotonation forming a sulfonium ylide followed by intramolecular ‘carba-Swern’ type cycloreversion can be directly compared.r
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Reactivity and selectivity studies r
In the study of reaction mechanisms, we often need to understand the molecular origins giving rise to different chemical selectivities. Additionally, we can compare chemical reactivities of different substrates. In the meta-selective C–H functionalisation of arenes (first panel), we are able to computationally elucidate the origins behind the exclusive meta- over para- or ortho-selectivity. We do this by comparing the turnover-frequency determining transition states (TDTSs) at each site (middle panel). We are able to computationally calculate the differences of the ring strain in the different sized palladacylce intermediate using isodesmic reaction enthalpy calculations (not shown)."""

近期论文

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, Accepted.r
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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, e202306864.r
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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)r
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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.r
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Mechanistic Insights on Palladium-Catalyzed C(sp2)-H functionalization from Theoretical Perspective (Invited Book Chapter) Zhang, X.;* Maiti, D.* In Handbook of C–H Functionalization. Maiti, D. Eds.; Wiley, 2022, DOI: 10.1002/9783527834242.chf0155r
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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.r
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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.r
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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. r
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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. r
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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)r
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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.r
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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.r
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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.r
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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.r
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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.r
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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.r
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Computational insights into organic and organometallic catalysis Zhang, X. PhD Thesis, University of Oxford. 2019.r
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Stereoretention in Styrene Heterodimerisation Promoted by One-Electron Oxidants Zhang, X.; Paton, R. S.* Chem. Sci. 2020, 11, 9309-9324.r
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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. r
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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.r
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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)r
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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.r
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Multiscale Analysis of Enantioselectivity in Enzyme-catalysed 'Lethal Synthesis' using Projector-based Embedding Zhang, X.; Bennie, S. J.;* van der Kamp, M. W.;* Glowacki, D. R.;* Manby, F. R.; Mulholland, A. J. R. Soc. open sci. 2018, 5: 171390.