Representative Works:

1. 数据库：

(a) 含氟功能分子数据库 Fluorinated Agent Database: https://fluobase.siochemdb.com

(b) 上海含能材料数据库 Shanghai Energetic Materials Database: https://semdb.siochemdb.com

2. C(sp3)-F Bond Activation by Lewis Base-Boryl Radicals via Concerted Electron-Fluoride Transfer

X. Guo, Y. Zhang, X. Lai, Y. Pang, X.-S. Xue* Angew. Chem. Int. Ed. 2025, e202415715.

3. Computational analysis of modular diazotransfer reactions for the development of predictive-reactivity models and diazotransfer reagents

M.-M. Zheng, L. Cai, T. Ma, H.-D. Tan, X. Lai, J. Dong*, X.-S. Xue* Nat. Synth. 2024, 3, 1507-1517.

4. Catalyst-Substrate Helical Character Matching Determines the Enantioselectivity in the Ishihara-Type Iodoarenes Catalyzed Asymmetric Kita-Dearomative Spirolactonization

H. Zheng, C. Liu, M. Pan, M. Uyanik, K. Ishihara, X.-S. Xue* J. Am. Chem. Soc. 2023, 145, 7301-7312.

5. Oxidative addition of an alkyl halide to form a stable Cu(III) product

Y. Luo, Y. Li, J. Wu, X.-S. Xue*, J. F. Hartwig*, Q. Shen* Science 2023, 381, 1072-1079.

6. The Acidities of Nucleophilic Monofluoromethylation Reagents: An Anomalous α‐Fluorine Effect.

H. Zheng, Z. Li, J. Jing, X.-S. Xue*, J.-P. Cheng Angew. Chem. Int. Ed. 2021, 60, 9401-9406.

Full Publication List:

2025

183."NPBS Atlas: a comprehensive data resource for exploring the biological sources of natural products"

Tingjun Xu*, Jinfang Dai, Yingyong Li, Junhong Zhou, Yingli Zhao, Weiming Chen, Xiao‑Song Xue* J. Cheminform. 2025

DOI:org/10.1186/s13321-025-01116-y

182."Hexafluoroisopropanol-Promoted Stereospecific Glycosylation Enables Efficient Access to N−O-Linked 1,2-cis-2-Amino Glycosides"

Yiyang Cheng^#, Ruirui Su^#, Xiaoxue Tao, Xiao-Song Xue*, Yuanwei Dai* JACS Au 2025

DOI:org/10.1021/jacsau.5c00948

181."An ECEC Mechanism via an Electrophilic Co(II) Carbene in Reductive Cyclopropanation"

Bin Cao^#, Hao-Dong Tan^#, Guixia Liu, Xuebing Leng, Xiao-Song Xue*, Zheng Huang* J. Am. Chem. Soc. 2025

DOI:org/10.1021/jacs.5c13356

180."Stereoselective Sulfenylative N-Glycosylation of Glycals Enabled by Hexafluoroisopropanol"

Jie Huang^#, Ruirui Su^#, Xin-Yu Zhang^#, Zheng-Wei Wei, Xiao-Song Xue*, Zhi-Min Chen* Chem. Eur. J. 2025

DOI:org/10.1002/chem.202502992

179."General Photo-Driven Chemoselective and Rapid Hydropentafluorosulfanylation of Alkenes via an Orchestrated Radical Chain Process"

Yuan-Yang Jiang^#, Jiang-Shan Zhang^#, Donglei Sun^#, Gang Wu, Zhe-Chang Kuang, Ning Zhang, Xiang-Yu Shen, Xiao-Long Zhang, Jingwen Jiang, Hui-Yi Yang*, Wei Zhang*, Xiao-Song Xue*, Shuo Guo* J. Am. Chem. Soc. 2025

DOI:10.1021/jacs.5c14406.

178."Enantiodivergent Rh-Catalyzed Reductive Hydroformylation of Alkenyl Boronic Esters"

Yiteng Yu^#, Yuchen Zhang^#, Xiao-Song Xue*, Xinquan Hu*, Wenjun Tang* Angew. Chem. Int. Ed. 2025

DOI:org/10.1002/anie.202520602

177."Counteranion-Controlled Chemodivergent Transfer-Hydrothiolation/Carbothiolation Using Thioethers as Bifunctional Reagents"

Zhen Wang^#, Hao-Dong Tan^#, Yao-Xin Wang, Yi-Xin Wang, Qi Li, Xiao-Song Xue,* Xiao-Hui Yang* Angew. Chem. Int. Ed. 2025

DOI:org/10.1002/anie.202516277

176."Unlocking Difluorocarbene as a Fluorocarbanion and a Fluorocarbon Radical Precursor for Sequential Catalytic Coupling"

Shi-Ping Sun^#, Tong Mu^#, Xue-Ying Zhang, Xia-Ping Fu, Hai-Yang Zhao, Yanxia Zhang, Xiao-Song Xue*, Xingang Zhang* J. Am. Chem. Soc. 2025

DOI:org/10.1021/jacs.5c15052

175."Pseudokinases can catalyse peptide cyclization through thioether crosslinking"

Ling Hu^#, Miao Li^#, Yueqian Sang^#, Chengxin Zhao^#, Jiwu Huang, Wei Huang, Yanqing Xue, Lei Liu, Yucheng Gu, Pengchen Ma, Xiao-Song Xue*, Lifeng Pan*, Wen Liu* Nat. Chem. 2025

DOI:org/10.1038/s41557-025-01954-1

174."Time-Dependent Divergent Synthesis via Photochemical Rearrangement"

Shu-Ya Wen^#, Yuchen Zhang^#, Jun-Jie Chen^#, Xiao-Song Xue*, Huan-Ming Huang* Angew. Chem. Int. Ed. 2025

DOI:org/10.1002/anie.202516222

173."Mechanism of F⁺ Salts Catalyzed Aziridine Synthesis: F-Halogen Bonding Catalysis or F-Cation Transfer Catalysis?"

Hao-Dong Tan, Liu Cai, Sean P. Bew, Xiao-Song Xue* Chinese J. Chem. 2025

DOI:org/10.1002/cjoc.70270

172."Enantioselective Assembly of (Hetero)aryl Alkyl Sulfilimines via Copper-Catalyzed S-Arylation of S-Alkyl Sulfenamides with (Hetero)aryl Iodides"

Rongxing Zhang, Tongkun Wang, Mingchuang He, Xiao-Song Xue*, Dawei Ma* J. Am. Chem. Soc. 2025

DOI:org/10.1021/jacs.5c12689

171."Three-dimensional divergent hydroheteroarylation of internal alkynes with indolizines"

Ao Huang^#, Haoran Xu^#, Zi-Jiang Yang, Xiao-Song Xue*, Zhi-Tao He* Nat. Synth. 2025

DOI:org/10.1038/s44160-025-00870-z

170."Stereoselective Nucleophilic Di- and Monofluoro(sulfoximidoyl)Methylation of C═C Bonds: Remote Neighboring Group Participation Enables Facile Access to Chiral γ-Fluorinated Amines"

Bo Wang^#, Mengmeng Zheng^#, Xiaomei Chen, Taige Kong, Qian Wang, Xiao-Song Xue*, Qinghe Liu*, Jinbo Hu* Angew. Chem. Int. Ed. 2025

DOI: org/10.1002/anie.202511400

169."Bioinspired Schenck-ene/Hock/aldol cascade reaction Enables Concise Synthesis of Natural Products Alstoscholarinoid A, Masterpenoid D, Leontogenin and Marsformoxide B"

Ruoxi Li, Tongkun Wang, Xiaosong Xue*, Jingjing Wu*, CCS Chem. 2025

DOI: 10.31635/ccschem. 025.202506037

168."Radical 1,3-Difunctionalization of β,γ-Unsaturated Ketones via Concomitant 1,2-Carbonyl Migration: An Entrance to β-SF5-/β-CF3SF4 Ketones"

Jia-Yu Li^#, Ying Liu^#, Donglei Sun^#, Gang Wu, Shuai-Shuai Yue, Hui-Yi Yang, Hao Zhang, Wei Zhang* Meng-Meng Zheng*, Xiao-Song Xue*, Shuo Guo*, J. Am. Chem. Soc. 2025

DOI: org/10.1021/jacs.5c09085

167."An Automatic Identification and Extraction Method for Organic Chemistry Literature Data Based on Language Expression Pattern and Natural Language Processing"

Weiming Chen*, Jingfang Dai, Yingyong Li, Junhong Zhou, Ben Gao, Yingli Zhao, Tingjun Xu, Xiaosong Xue*, Chin. J. Org. Chem. 2025, 45, 2189.

DOI: 10.6023/cjoc202409001

166."Triple C-F bond functionalization via an orderly elimination-oxidation-substitution relay"

Xiongda Xie^#, Haoran Xu^#, Lixin Qian, Chen Gang, Yufei Zhang, Hui Miao, Kewei Chen, Xiao-Song Xue*, Xinfang Xu*, Org. Chem. Front. 2025

DOI:10.1039/D5QO00864F

165."Oxygen transposition of formamide to α-aminoketone moiety in a carbene-initiated domino reaction"

Yan Luo, Guanglong Huang, Kuiling Ding*, Xiao-Song Xue*, Xiaoming Wang*, Nat. Chem. 2025

DOI: 10.1038/s41557-025-01834-8

164."Stereogenic P(V) Synthesis via Catalytic Continuous Substitutions"

Gao-Liang Zheng^#, Yuchen Zhang^#, Jing-Ming Zhang, Liang Chen, Xiao-Song Xue*, Zhi-Tao He*, J. Am. Chem. Soc. 2025

DOI: 10.1021/jacs.5c00591

163."Machine Learning-Based Prediction of Bond DissociationEnergies for Metal-Trifluoromethyl Compounds"

Yingbo Shao, Haisong Xu, Feiying You, Yao Li*, Qi Yang*, Xiao-Song Xue*, Chin. J. Chem. 2025, 43, 1363.

DOI: 10.1002/cjoc.202500083

162."Unraveling the α-Effect in α-Fluorinated Carbanionic Nucleophiles: Origins and Synthetic Implications"

Jimin Yang, Xiao-Song Xue*, Org. Chem. Front. 2025

DOI: 10.1039/D5QO00292C

161."Assembly of (hetero)aryl sulfilimines via copper-catalyzed enantioselective S-arylation of sulfenamides with (hetero)aryl Iodides"

Mingchuang He, Rongxing Zhang, Tongkun Wang, Xiao-Song Xue*, Dawei Ma*, Nat. Commun. 2025, 16, 2310.

DOI: 10.1038/s41467-025-57474-6

160."Chiral sulfide and achiral sulfonic acid cocatalyzed enantioselective electrophilic tandem selenylation semipinacol rearrangement of allenols"

Ren-Fei Cao^#, Ruirui Su^#, Zheng-Wei Wei, Ze-Long Li, Deng Zhu, Yu-Xuan Huo, Xiao-Song Xue*, Zhi-Min Chen*, Nat. Commun. 2025, 16, 2147.

DOI: 10.1038/s41467-025-57381-w

159."Discovery of a Distinctive Reagent for Divergent Arene Trifluoromethylsulfinylation"

Liuqing Yang^#, Lu Yu^#, Lulu Liu, Luyao Wang, Yu Zhong, Fangcan Liang, Chenfengtao Zheng, Ji-Quan Liu, Xiao-Song Xue*, Dianhu Zhu*, JACS Au 2025

DOI: 10.1021/jacsau.5c00072

158. "Insights into the Halogen Effects on Regioselectivities of Nucleophilic Haloalkylation of α,β-Enones"

Meng-Meng Zheng^#, Zizhen Rao^#, Yueqian Sang, QianzhenShao, Haoran Xu, Xiao-Song Xue*, Chem. Asian J. 2025, e202500055.

DOI: 10.1002/asia.202500055

157. "FluoBase: a fluorinated agents database"

Rafal Mulka^#, Dan Su^#, Wen-Shuo Huang^#, Li Zhang^#, Huaihai Huang, Xiaoyu Lai, Yao Li*, Xiao-Song Xue*, J. Cheminform 2025, 17, 19.

DOI: 10.1186/s13321-025-00949-x

156. "Solvent-Dependent C(sp3)−CF3 Reductive Elimination from Neutral Four-Coordinate Cu(III) Complexes"

Yuecheng Weng^#, Deng Pan^#, Jian Wu, Xuebing Leng, Xiao-Song Xue*, Qilong Shen*, Chem. Eur. J. 2025, e202403620.

DOI: 10.1002/chem.202403620

155. "Unraveling Alcohol Additive Effects on Hypervalent Iodine(III)-Catalyzed Asymmetric Phenolic Dearomatization: Ligand Substitution and Low-Barrier Hydrogen Bonds"

Hanliang Zheng*, Liu Cai, Xiaoyu Lai, Muhammet Uyanik, Kazuaki Ishihara, Xiao-Song Xue*, ACS Catal. 2025, 15, 370.

DOI: 10.1021/acscatal.4c06557

154."C(sp3)-F Bond Activation by Lewis Base-Boryl Radicals via Concerted Electron-Fluoride Transfer"

Xueying Guo#, Yuchen Zhang#, Xiaoyu Lai, Yubing Pang, Xiao-Song Xue*, Angew. Chem. Int. Ed. 2025, 64, e202415715.

DOI:10.1002/anie.202415715

2024

153. "Catalytic Asymmetric Oxidative Coupling between C(sp3)–H Bonds and Carboxylic Acids"

Xian-Ming Liu^#, Fu Li^#, Tongkun Wang, Ling Dai, Yin Yang, Neng-Quan Jiang, Li-Yuan Xue, Jing-Yuan Liu, Xiao-Song Xue*, Li-Jun Xiao*, Qi-Lin Zhou*, J. Am. Chem. Soc. 2024

DOI: 10.1021/jacs.4c12544

152. "Rhodium-Catalyzed Asymmetric Reductive Hydroformylation of α-Substituted Enamides"

Yuxin Zhu^#, Yuchen Zhang^#, Dongyang He, He Yang*, Xiao-Song Xue*, Wenjun Tang*, J. Am. Chem. Soc. 2024

DOI: 10.1021/jacs.4c13770

151."Generation of alkene radical cation for thioxanthone-TfOH complex-catalyzed intramolecular cyclization using a photoredox catalysis strategy"

Jin Feng, Guanglong Huang, Haoliang Huang, Hanguang Tang, Wangsheng Liu, Aishun Ding*, Xiao-Song Xue*, Hao Guo*, J. Catal. 2024, 440, 115817.

DOI:10.1016/j.jcat.2024.115817

150."A Thermally Populated Germylene-Based Donor-Acceptor Diradical"

Yu Zhao^#, Yuchen Zhang^#, Tao Wang, Runbo Pei, Yue Zhao,Xiao-Song Xue*, and Xinping Wang*, Angew. Chem. Int. Ed. 2024, e202411180.

DOI:10.1002/anie.202411180

149."Radical 6-Endo Addition Enables Pyridine Synthesis under Metal-Free Conditions"

Xiaojuan Dong^#, Yingbo Shao^#, Zhengyi Liu, Xia Huang, Xiao-Song Xue*, Yiyun Chen*, Angew. Chem. Int. Ed. 2024, e202410297.

DOI: 10.1002/anie.202410297

148."Computational analysis of modular diazotransfer reactions for the development of predictive-reactivity models and diazotransfer reagents"

Meng-Meng Zheng^#, Liu Cai^#, Tiancheng Ma, Hao-Dong Tan, Xiaoyu Lai, Jiajia Dong*, Xiao-Song Xue*, Nat. Synth. 2024

DOI: 10.1038/s44160-024-00633-2 (Research Briefing: 10.1038/s44160-024-00634-1)

147."Predicting bond dissociation energies of cyclic hypervalent halogen reagents using DFT calculations and graph attention network model" (Part of the thematic issue "Hypervalent halogen chemistry")

Yingbo Shao^#, Zhiyuan Ren^#, Zhihui Han, Li Chen*, Yao Li*, Xiao-Song Xue*, Beilstein J. Org. Chem. 2024, 20, 1444.

DOI: 10.3762/bjoc.20.127

146."Production of constrained L-cyclo-tetrapeptides by epimerization-resistant direct aminolysis"

Huan Chen^#, Yuchen Zhang^#, Yuming Wen, Xinhao Fan, Nicholas Sciolino, Yanyun Lin, Leonard Breindel, Yuanwei Dai, Alexander Shekhtman*, Xiao-Song Xue*, Qiang Zhang*, Nat. Commun. 2024, 15, 5372.

DOI: 10.1038/s41467-024-49329-3

145."Copper Difluorocarbene Enables Catalytic Difluoromethylation"

Xin Zeng, Jimin Yang, Wei Deng, Xiao-Tian Feng, Hai-Yang Zhao, Lanfeng Wei, Xiao-Song Xue*, Xingang Zhang*, J. Am. Chem. Soc. 2024, 146, 16902.

DOI: 10.1021/jacs.4c04949

144."Radical-Mediated α-tert-Alkylation of Aldehydes by Consecutive 1,4- and 1,3-(Benzo)thiazolyl Migrations"

Jige Liu, Jiangshan Ma, Tongkun Wang, Xiao-Song Xue*, Chen Zhu*, JACS Au 2024, 4, 2108.

DOI: 10.1021/jacsau.4c00322

143."B(C5F6)3-Catalyzed C(sp3)–H Alkylation of Tertiary Amines with Electron-Deficient Olefins: Determinants of Site Selectivity"

Xin-Yue Zhou^#, Ying-Bo Shao^#, Rui-Ting Guo, Ya-Lin Zhang, Xiao-Song Xue*, Xiao-Chen Wang*, ACS Catal. 2024, 14, 8041-8049.

DOI: 10.1021/acscatal.4c01160

142."Carbene-Assisted Arene Ring-Opening"

Zengrui Cheng^#, Haoran Xu^#, Zhibin Hu, Minghui Zhu, K. N. Houk*, Xiao-Song Xue*, Ning Jiao*, J. Am. Chem. Soc. 2024, 146, 16963.

DOI: 10.1021/jacs.4c03634

141."Reversal of the Regioselectivity of Iron-Promoted Hydrogenation and Hydrohalogenation of gem-Difluoroalkenes"

Yu-Yang Zhang^#, Yuchen Zhang^#, Xiao-Song Xue*, Feng-Ling Qing*, Angew. Chem. Int. Ed. 2024, e202406324.

DOI: 10.1002/anie.202406324

140."Elucidating the Key Factors in Hydroamination and Defluoroamination Competitions: A DFT Analysis of Reactionbetweenα-(Trifluoromethyl)styrene and 2-Pyridones"

Haoran Xu, Yuchen Zhang*, Xiao-Song Xue*, Eur. J. Org. Chem. 2024, e202400125.

DOI: 10.1002/ejoc.202400125

139."Photoinduced Remote C(sp3)–H Phosphonylation of Amides"

Jian Wang, Yuchen Zhang, Lin Zhu, Xiao-Song Xue, Chaozhong Li*, Angew. Chem. Int. Ed. 2024, e202400856.

DOI: 10.1002/anie.202400856

138."Formaldehyde-Mediated Hydride Liberation of Alkylamines for Intermolecular Reactions in Hexafluoroisopropanol"

Shaokun Cai^#, Hong Tang^#, Bo Li^#, Yingbo Shao, Danqi Zhang, Hanliang Zheng, Tianjiao Qiao, Xin Chu, Gang He, Xiao-Song Xue*, and Gong Chen*, J. Am. Chem. Soc. 2024, 146, 5952.

DOI: 10.1021/jacs.3c12215

137."Enantioselective sulfur(VI) fluoride exchange reaction of iminosulfur oxydifluorides"

Zhiyuan Peng^#, Shoujun Sun^#, Meng-Meng Zheng^#, Yangyang Li, Xixi Li, Suhua Li, Xiao-Song Xue*, Jiajia Dong*, Bing Gao*, Nat. Chem. 2024, 16, 353.

DOI: 10.1038/s41557-024-01452-w

136."Computational Study on the Mechanism of Chen’s Reagent as Trifluoromethyl Source" (Part of Organic fluorine chemistry Virtual Issue)

Guanglong Huang, Xiao-Song Xue*, Acta Chimica Sinica 2024, 82, 132.

DOI: 10.6023/A23090434

135."A machine learning model for predicting enantioselectivity in hypervalent iodine(III) catalyzed asymmetric phenolic dearomatizations"

Ben Gao, Liu Cai, Yuchen Zhang, Huaihai Huang, Yao Li*, and Xiao-Song Xue*, CCS Chem. 2024

DOI: 10.31635/ccschem.024.202303774

134."Iridium-Catalyzed Enantioselective Transfer Hydrogenation of 1,1-Dialkylethenes with Ethanol: Scope and Mechanism"

Lu Qian, Cui Yu, Lan Gan, Xixia Tang, Yulei Wang, Guixia Liu, Xuebing Leng, Zhao Sun, Yinlong Guo, Xiao-Song Xue*, and Zheng Huang*, J. Am. Chem. Soc. 2024, 146, 3427.

DOI: 10.1021/jacs.3c12985

133."Prediction of 19F NMR chemical shift by machine learning" (Part of Robotic AI-Chemist Issue)

Yao Li*, Wen-Shuo Huang^#, Li Zhang^#, Dan Su^#, Haoran Xu, Xiao-Song Xue*, Artif. Intell. Chem. 2024, 2, 100043.

DOI:10.1016/j.aichem.2024.100043

132."Iron-Catalyzed Regioselective Reductive Fluoroalkylalkenylation of Unactivated Alkenes"

Siyu Wang, Bohao Guo, Tong Mu, Zhengli Liu, Yun He*, Xiao-Song Xue, and Zhang Feng*, ACS Catal. 2024, 14, 1575–1583.

DOI: 10.1021/acscatal.3c05690

131."Enantioselective Synthesis of Planar-Chiral Sulfur-ContainingCyclophanes by Chiral Sulfide Catalyzed ElectrophilicSulfenylation of Arenes"

Deng Zhu, Tong Mu, Ze-Long Li, Hui-Yun Luo, Ren-Fei Cao, Xiao-Song Xue*, and Zhi-Min Chen*, Angew. Chem. Int. Ed. 2024, e202318625.

DOI: 10.1002/anie.202318625

130."Discovery and bioinspired total syntheses of unprecedented sesquiterpenoid dimers unveiled bifurcating [4 + 2] cycloaddition and target differentiation of enantiomers"

Tao-Bin He#, Bing-Chao Yan#, Yuan-Fei Zhou#, Yue-Qian Sang#, Xiao-Nian Li, Han-Dong Sun, Chu Wang, Xiao-Song Xue* and Pema-Tenzin Puno*, Chem. Sci. 2024, 15, 1260.

DOI: 10.1039/D3SC05233H

2023

129."Photoredox Nickel-Catalysed Stille Cross-Coupling Reactions"

Zhenghong Zhou#, Jimin Yang#, Bo Yang, Yang Han, Lijuan Zhu*, Xiao-Song Xue*, Feng Zhu*, Angew. Chem. Int. Ed. 2023, e202314832.

DOI: 10.1002/anie.202314832

128."Nickel-catalysed asymmetric hydromonofluoromethylation of 1,3-enynes for enantioselective construction of monofluoromethyl-tethered chiral allenes"

Ying Zhang#, Jimin Yang#, Yu-Long Ruan#, Ling Liao, Chuang Ma, Xiao-Song Xue*, Jin-Sheng Yu*, Chem. Sci. 2023, 14, 12676-12683.

DOI: 10.1039/d3sc04474b

127."Oxidative addition of an alkyl halide to form a stable Cu(III) product"

Yongrui Luo#, Yuli Li#, Jian Wu, Xiao-Song Xue*, John F. Hartwig*, Qilong Shen*, Science 2023, 381, 1072-1079

DOI: 10.1126/science.adg9232

126."Radical Arbuzov Reaction"

Linxiang Chai#, Jian Wang#, Jimin Yang, Junyue Yin, Zhuyong Zhang, Yulu Cheng, Lin Zhu*, Xiao-Song Xue*, Chaozhong Li*, CCS Chem. 2023

DOI: 10.31635/ccschem.023.202303282

125."Organic charge-transfer complex induces chemoselective decarboxylation to aryl radicals for general functionalization"

Chun-Hong Hu#, Yueqian Sang#, Ya-Wei Yang#, Wen-Wen Li, Hui-Lin Wang, ZiYing Zhang, Chen Ye*, Li-Zhu Wu, Xiao-Song Xue*, Yang Li*, Chem 2023, 9, 1-16.

DOI: 10.1016/j.chempr.2023.06.022

124."Reductive Catalytic Difluorocarbene Transfer via Palladium Catalysis"

Xue-Ying Zhang, Shi-Ping Sun, Yue-Qian Sang, Xiao-Song Xue, Qiao-Qiao Min, Xingang Zhang*, Angew. Chem. Int. Ed. 2023, 62, e202306501

DOI: 10.1002/anie.202306501

123."Photoredox and Vanadate Cocatalyzed Hydrolysis of Aryl Ethers at Ambient Temperature"

Rong-Gui Hu#, Yueqian Sang#, Fang-Fang Tan, Yuan-Li Sun, Xiao-Song Xue*, Yang Li*, ACS Catal. 2023, 13, 9264-9273.

DOI: 10.1021/acscatal.3c02301

122."Copper-catalysed difluorocarbene transfer enables modular synthesis"

Xin Zeng, Yao Li, Qiao-Qiao Min, Xiao-Song Xue*, Xingang Zhang*, Nat. Chem. 2023, 15, 1064–1073

DOI: 10.1038/s41557-023-01236-8

121."Computational Insights into the Reactivity Difference between Hypervalent Bromine(III) and Hypervalent Iodine(III) Reagent in the C-H Amination and Alkene Aziridination" (Dedicated to Professor Kazuaki Ishihara on the occasion of his 60th birthday)

Yingbo Shao, Zhiyuan Ren, Chenfengtao Zheng, Xiao-Song Xue*, Adv. Synth. Catal. 2023, 365, 2737-2743.

DOI: 10.1002/adsc.202300375

120."A New Elementary Reaction: Au/Ru-Claisen Rearrangement"

Jimin Yang, Xiaosong Xue*, Chin. J. Org. Chem. 2023, 43, 1598-1599.

DOI: 10.6023/cjoc202300020

119."Reversing Site Selectivity in Formal Cross-Dimerization of Benzocyclobutenones and Silacyclobutanes"

Jinyu Zhang#, Deng Pan#, Hao-Xiang Zhang, Nuo Yan, Xiao-Song Xue* and Dongbing Zhao*, CCS Chem. 2023, 5, 1753-1762

DOI: 10.31635/ccschem.023.202302938

118. "Dirhodium(II)-catalyzed enantioselective cyclopropenation of internal alkynes with trifluoromethyl carbene"

Xiu-Qing Cui, Meng-Meng Zheng, Xiaodong Tang, Zhi-Qi Zhang, Xiao-Song Xue, Ilan Marek*, Jun-An Ma*, Fa-Guang Zhang*, Chem Catal. 2023, 3, 100637.

DOI: 10.1016/j.checat.2023.100637

117. "Thioethers as Dichotomous Electrophiles for Site-Selective Silylation via C-S Bond Cleavage"

Shuai Chen#, Xueying Guo#, Haoran Hou, Shasha Geng, Zhengli Liu*, Yun He, XiaoSong Xue*, Zhang Feng*, Angew. Chem. Int. Ed. 2023, e202303470.

DOI: 10.1002/anie.202303470

116. "Copper-Catalyzed Hydrodifluoroalkylation of N-benzylacrylamides via Intramolecular 1,4-Hydrogen Atom Transfer: Reaction Development and Mechanistic Insights"

Liming Zhang#, Haoran Xu#, Weitao Liu, Chengwen Li, Yilin Zhao, Linhai Yan, Yangping Liu, Xianchao Cheng*, Xiao-Song Xue*, and Guifang Han*, Org. Lett. 2023, 25, 2889-2894.

DOI: 10.1021/acs.orglett.3c00860

115. "Catalyst-Substrate Helical Character Matching Determines the Enantioselectivity in the Ishihara-Type Iodoarenes Catalyzed Asymmetric Kita-Dearomative Spirolactonization"

Hanliang Zheng#, Liu Cai#, Ming Pan, Muhammet Uyanik, Kazuaki Ishihara, and Xiao-Song Xue*, J. Am. Chem. Soc. 2023, 145, 7301-7312.

DOI: 10.1021/jacs.2c13295

114."Distal Amidoketone Synthesis Enabled by Dimethyl Benziodoxoles via Dual Copper/Photoredox Catalysis"

Yuanyuan Ge, Yingbo Shao, Shuang Wu, Pan Liu, Junzhao Li, Hanzhang Qin, Yanxia Zhang, Xiao-Song Xue*, Yiyun Chen*, ACS Catal. 2023, 13, 3749-3756.

DOI: 10.1021/acscatal.3c00230

113."Enzymatic α-Ketothioester Decarbonylation Occurs in the Assembly Line of Barbamide for Skeleton Editing"

Shengjie Guo, Yueqian Sang, Chao Zheng, Xiao-Song Xue, Zhijun Tang*, Wen Liu*, J. Am. Chem. Soc. 2023, 145, 9, 5017-5028

DOI: 10.1021/jacs.2c10277

112."Computational Design of a Tetrapericyclic Cycloaddition and the Nature of Potential Energy Surfaces with Multiple Bifurcations"

Ana Martin-Somer*, Xiao-Song Xue, Cooper S. Jamieson, Yike Zou, K.N. Houk*, J. Am. Chem. Soc. 2023, 145, 7, 4221-4230.

DOI: 10.1021/jacs.2c12871

111."Transition StateStabilization by SCF2-H···O Bifurcated Hydrogen Bond" (Part of Mechanisms and Selectivities of Organic Reactions Issue)

Jingjing Zhang, Yingbo Shao, Hanliang Zheng, Xiao-Song Xue*, Chem. Asian J. 2023, e202201244

DOI: 10.1002/asia.202201244

110."Copper(I)-Catalyzed Asymmetric Conjugate Addition of 1,4-Dienes to β-Substituted Alkenyl Azaarenes"

Zhi-Zhou Pan#, Deng Pan#, Jia-Heng Li, Xiao-Song Xue*, Liang Yin*, J. Am. Chem. Soc. 2023, 145, 3, 1749-1758.

DOI: 10.1021/jacs.2c10688

109. "Cu/SaBox-Catalyzed Photoinduced Coupling of Acylsilanes with Alkynes"

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31. "Design and Applications of N-tert-Butyl Sulfinyl Squaramide Catalysts."

Yao Li, Qixin Cyndi He, Fei-Xiang Gao, Zhen Li, Xiao-Song Xue, Xin Li*, K. N. Houk*, Jin-Pei Cheng, Org. Lett. 2017, 19, 1926-1929.

DOI: 10.1021/acs.orglett.7b00727

30. "A Systematic Evaluation of the N-F Bond Strength of Electrophilic N-F Reagents: Hints for Atomic Fluorine Donating Ability."

Jin-Dong Yang, Ya Wang, Xiao-Song Xue*, Jin-Pei Cheng*, J. Org. Chem. 2017, 82, 4129-4135.

DOI: 10.1021/acs.joc.7b00036

29. "Sulfimine-Promoted Fast O Transfer: One–step Synthesis of Sulfoximine from Sulfide."

Yongtao Xie, Biying Zhou#, Sha Zhou#, Shaa Zhou, Wei Wei, Jingbo Liu, Yizhou Zhan, Dandan Cheng, Minggui Chen, Yuxin Li, Baolei Wang, Xiao-Song Xue, Zhengming Li*, ChemistrySelect 2017, 2, 1620-1624.

DOI: 10.1002/slct.201700132

28. "A Systematic Assessment of Trifluoromethyl Radical Donor Abilities of Electrophilic Trifluoromethylating Reagents"

Man Li, Ya Wang, Xiao-Song Xue*, Jin-Pei Cheng, Asian J. Org. Chem. 2017, 6, 235-240.

DOI: 10.1002/ajoc.201600539

27. "Theoretical study of Lewis acid activation models for hypervalent fluoroiodane reagent: The generality of “F-coordination” activation model."

Biying Zhou, Xiao-Song, Xue*, Jin-Pei Cheng. Tetrahedron Lett. 2017, 58, 1287-1291.

DOI: 10.1016/j.tetlet.2017.02.040

26. "Origin of Stereoselectivity of the Photoinduced Asymmetric Phase Transfer-Catalyzed Perfluoroalkylation of beta-Ketoesters"

Chen Yang, Wei Zhang, Yi-He Li, Xiao-Song Xue, Xin Li*, Jin-Pei Cheng, J. Org. Chem. 2017, 82, 9321-9327.

DOI: 10.1021/acs.joc.7b01130

2016

25. "Mechanism of Silver-Mediated Geminal Difluorination of Styrenes with a Fluoroiodane Reagent: Insights into Lewis-Acid-Activation Model"

Biying Zhou, Taishan Yan, Xiao-Song Xue*, Jin-Pei Cheng, Org. Lett. 2016, 18, 6128-613.

DOI: 10.1021/acs.orglett.6b03134

24. "Mechanism and Origin of the Unexpected Chemoselectivity in Fluorocyclization of o-Styryl Benzamides with a Hypervalent Fluoroiodane Reagent"

Taishan Yan, Biying Zhou, Xiao-Song Xue*, Jin-Pei Cheng, J. Org. Chem. 2016, 81, 19, 9006–9011.

DOI: 10.1021/acs.joc.6b01642

23. "N-Trifluoromethylthio-dibenzenesulfonimide: A Shelf-Stable, Broadly Applicable Electrophilic Trifluoromethylthiolating Reagent"

Panpan Zhang, Man Li, Xiao-Song Xue*, Chunfa Xu, Qunchao Zhao, Yafei Liu, Haoyang Wang, Yinlong Guo, Long Lu*, Qilong Shen*, J. Org. Chem. 2016, 81, 17, 7486–7509.

DOI: 10.1021/acs.joc.6b01178

22. "Comprehensive Energetic Scale for Quantitatively Estimating the Fluorinating Potential of N–F Reagents in Electrophilic Fluorinations"

Xiao-Song Xue*, Ya Wang, Man Li, Jin-Pei Cheng*, J. Org. Chem. 2016, 81, 10, 4280–4289.

DOI: 10.1021/acs.joc.6b00683

21. "An Energetic Guide for Estimating Trifluoromethyl Cation Donor Abilities of Electrophilic Trifluoromethylating Reagents: Computations of X–CF3 Bond Heterolytic Dissociation Enthalpies"

Man Li, Xiao-Song Xue*, Jinping Guo, Ya Wang, and Jin-Pei Cheng*, J. Org. Chem. 2016, 81, 8, 3119–3126.

DOI: 10.1021/acs.joc.5b02821

20. "Quantitative Scale for the Trifluoromethylthio Cation-Donating Ability of Electrophilic Trifluoromethylthiolating Reagents"

Man Li, Jinping Guo, Xiao-Song Xue*, Jin-Pei Cheng*, Org. Lett. 2016, 18, 2, 264-267.

DOI: 10.1021/acs.orglett.5b03433

19. "Phosphoric Acid Catalyzed Asymmetric 1,6-Conjugate Addition of Thioacetic Acid to para-Quinone Methides"

Nan Dong, Zhi-Pei Zhang, Xiao-Song Xue, Xin Li*, Jin-Pei Cheng, Angew. Chem. Int. Ed. 2016, 55, 1460-1464.

DOI: 10.1002/anie.201509110

2015

18. "Toward Prediction of the Chemistry in Ionic Liquids: An Accurate Computation of Absolute pKa Values of Benzoic Acids and Benzenethiols"

Xiao-Song Xue*, Ya Wang, Chen Yang, Pengju Ji, and Jin-Pei Cheng*, J. Org. Chem. 2015, 80, 18, 8997-9006.

DOI: 10.1021/acs.joc.5b00693

17. "A Highly Efficient Chirality Switchable Synthesis of Dihydropyran-Fused Benzofurans by Fine-Tuning the Phenolic Proton of β-Isocupreidine (β-ICD) Catalyst with Methyl"

Feng Wang, Chen Yang, Xiao-Song Xue, Xin Li*, Jin-Pei Cheng*, Chem. Eur. J. 2015, 21, 10443-10449.

DOI: 10.1002/chem.201501145

2014

16. "Computational Study on the Acidic Constants of Chiral Brønsted Acids in Dimethyl Sulfoxide"

Chen Yang, Xiao-Song Xue, Xin Li*, Jin-Pei Cheng*, J. Org. Chem. 2014, 79, 10, 4340-4351.

DOI: 10.1021/jo500158e

15. "Computation of standard equilibrium acidity of C–H acids in ionic media: shedding light on predicting changes of chemical behavior by switching solvent system from molecular to ionic"

Xiao-Song Xue, Chen Yang, Xin Li, Jin-Pei Cheng*, Org. Chem. Front. 2014, 1, 176-180.

DOI: 10.1039/C3QO00070B

14. "Computational Study on the pKa Shifts in Proline Induced by Hydrogen-Bond-Donating Cocatalysts"

Xiao-Song Xue, Chen Yang, Xin Li*, and Jin-Pei Cheng*, J. Org. Chem. 2014, 79, 3, 1166-1173.

DOI: 10.1021/jo402605n

2013 -

13. "Theoretical Study on the Acidities of Chiral Phosphoric Acids in Dimethyl Sulfoxide: Hints for Organocatalysis"

Chen Yang, Xiao-Song Xue, Jia-Lu Jin, Xin Li*, Jin-Pei Cheng*, J. Org. Chem. 2013, 78, 14, 7076-7085.

DOI: 10.1021/jo400915f

12. "Mechanism and Selectivity of Bioinspired Cinchona Alkaloid Derivatives Catalyzed Asymmetric Olefin Isomerization: A Computational Study"

Xiao-Song Xue, Xin Li, Ao Yu*, Chen Yang, Chan Song, Jin-Pei Cheng*, J. Am. Chem. Soc. 2013, 135, 20, 7462-7473.

DOI: 10.1021/ja309133z

11. "Synthesis of Optically Enriched Spirocyclic Benzofuran-2-ones by Bifunctional Thiourea-Base Catalyzed Double-Michael Addition of Benzofuran-2-ones to Dienones"

Xin Li*, Chen Yang, Jia-Lu Jin, Xiao-Song Xue, Jin-Pei Cheng*, Chem. Asian J. 2013, 8, 997-1003.

DOI: 10.1002/asia.201201244

10. "Enantioselective Organocatalyzed Sulfenylation of 3-Substituted Oxindoles"

Xin Li*, Cong Liu, Xiao-Song Xue, Jin-Pei Cheng*, Org. Lett. 2012, 14, 17, 4374-4377.

DOI: 10.1021/ol301833f

9. "Asymmetric Michael Addition Reactions between 3-SubstitutedBenzofuran-2(3H)-ones and 1,1-Bis(phenylsulfonyl)ethylene Catalyzed byBifunctional Catalysts Containing Tertiary Amine and Thiourea Groups"

Xin Li*, Yue-Yan Zhang, Xiao-Song Xue, Jia-Lu Jin, Bo-Xuan Tan, Cong Liu, Nan Dong, Jin-Pei Cheng*, Eur. J. Org. Chem. 2012, 1774–1782.

DOI: 10.1002/ejoc.201101765

8. "Asymmetric Michael addition reactions of 3-substituted benzofuran-2(3H)-ones to nitroolefins catalyzed by a bifunctional tertiary-amine thiourea"

Xin Li*, Xiao-Song Xue, Cong Liu, Bin Wang, Bo-Xuan Tan, Jia-Lu Jin, Yue-Yan Zhang, Nan Dong, Jin-Pei Cheng*, Org. Biomol. Chem. 2012, 10, 413-420.

DOI: 10.1039/c1ob06518a

7. "The effects of insertion of nitrogen atoms on the aromatic nitrogen-containing compounds: a potential approach for designing stable radical molecular materials"

Ao Yu*, Xiaosong Xue, Jian Wang, Huikai Wang, Yongjian Wang*, J. Phys. Org. Chem. 2012, 2592-100.

DOI: 10.1002/poc.1876

6. "Organic radicals based on phenalenyl and verdazyl units"

Yanhui Hou*, Huikai Wang, Zhi Li, Yongsheng Liu, Xiangjian Wan, Xiaosong Xue, Yongsheng Chen*, Ao Yu*, Tetrahedron Letters 2011, 52, 3670-3673.

DOI: 10.1016/j.tetlet.2011.05.031

5. "A Computational Reinvestigation of the Formation of N-Alkylpyrroles via Intermolecular Redox Amination"

Xiaosong Xue, Ao Yu*, Yu Cai, Jin-Pei Cheng, Org. Lett. 2011, 13, 22, 6054-6057.

DOI: 10.1021/ol2025247

4. "The rearrangement of 2-(1,6-methano[10]annulenyl)-3,3-dimethylmethylenecyclopropane: A computational study"

Ao Yu*, Xiaosong Xue, Jian Wang, Yongjian Wang*, Journal of Molecular Structure: THEOCHEM 2010, 950, 1-4.

DOI: 10.1016/j.theochem.2010.03.011

3. "Selective Tuning of the HOMO–LUMO Gap of Carbazole-Based Donor–Acceptor–Donor Compounds toward Different Emission Colors"

Huaqiang Zhang , Xiangjian Wan*, Xiaosong Xue, Yanqin Li, Ao Yu, Yongsheng Chen*, Eur. J. Org. Chem. 2010, 1681-1687.

DOI: 10.1002/ejoc.200901167

2. "Theoretical Study of the Peripheral Disulfide Bridge Substituent Effects on the Antioxidant Properties of Naphthyridine Diol Derivatives"

Ao Yu*, Jian Wang, Xiaosong Xue, Yongjian Wang*, J. Phys. Chem. A 2010, 114, 2, 1008-1016.

DOI: 10.1021/jp908658z

1. "2,5,8-Tri-tert-butyl-1,3,4,6,7,9-hexaazaphenalene: Synthesis, Crystal Structure and Calculation of Homolytic N–H Bond Dissociation Enthalpies"

Yuqin Jiang, Huaqiang Zhanga , Xiangjian Wan , Xiaosong Xue , Yuanhai Liu, Haibin Song, Ao Yu, Yongsheng Chena*, Z. Naturforsch. 2008, 63b, 1425-1430.

DOI: 10.1515/znb-2008-1214