讲师
Bai Ruopeng
Ph. D.
Assistant Professor
Work Experience:
2016.09-, Assistant Professor, College of Chemistry and Chemical Engineering, Chongqing University
Education:
2011.09-2016.06, Ph. D., College of Chemistry and Molecular Science, Wuhan University, Supervisor: Prof. Aiwen Lei
2007.09-2011.06, B.Sc., Department of Chemistry, University of Science and Technology of China
ORCID:0000-0002-1097-8526

联系方式
LC220, College of Chemistry and Chemical Engineering, Huxi Campus, Chongqing University, 401331
研究方向

Theory directed mechanism investigation of transition metal catalyzed coupling reactions

代表性论文、专著和专利


2021
“Synergistic Dinuclear Rhodium Induced Rhodium-Walking Enabling Alkene Terminal Arylation: A Theoretical Study..” Heng, Dan; Chen, Haohua; He, Xiaoqian; Liu, Song; Zhu, Lei; Zhong, Kangbao; Zhang, Tao; Bai, Ruopeng*; Lan, Yu*, ACS Catalysis, 2021, 11, 3975–3987.[LINK]

“Mechanistic Insights into The Rhodium–Copper Cascade Catalyzed Dual C–H Annulation of Indoles.” He, Xiaoqian; Zhu, Lei; Heng, Dan; Liu, Fenru; Liu, Shihan; Zhong, Kangbao; Shan, Chunhui; Bai, Ruopeng*; Lan, Yu*, Organic Chemistry Frontiers, 2021, ASAP.[LINK]
“How Solvents Control the Chemoselectivity in Rh-Catalyzed Defluorinated [4+1] Annulation.” Liu, Shihan; Zhu, Lei; Zhang, Tao; Zhong, Kangbao; Li, Shi-Jun; Bai, Ruopeng*; Lan, Yu*, Organic Letters, 2021, 23, 1489-1494.[LINK]


2020
“Nucleophilicity versus Br?nsted basicity controlled chemoselectivity: mechanistic insight into silver- or scandium-catalyzed diazo functionalization.” Liu, Fenru; Zhu, Lei; Zhang, Tao; Zhong, Kangbao; Xiong, Qin; Shen, Boming; Liu, Shihan; Lan, Yu*; Bai, Ruopeng*, ACS Catalysis, 2020, 10, 1256–1263.[LINK]
“Nickel-Catalyzed C–F/N–H Annulation of Aromatic Amides with Alkynes: Activation of C–F Bonds under Mild Reaction Conditions.” Liu, Fenru; Nohira, Itsuki; Liu, Song; Bai, Ruopeng; Lan, Yu*; Chatani, Naoto*, Journal of the American Chemical Society, 2020, 142, 17306-17311.[LINK]
“Layered Chirality Relay Model in Rh(I)-Mediated Enantioselective C–Si Bond Activation: A Theoretical Study.” Liu, Shihan; Zhang, Tao; Zhu, Lei; Liu, Fenru; Bai, Ruopeng*; Lan, Yu*, Organic Letters, 2020, 22, 2124-2128. [LINK]
“Reaction scope and mechanistic insights of nickel-catalyzed migratory Suzuki–Miyaura cross-coupling.” Li, Yuqiang; Luo, Yixin; Peng, Long; Li, Yangyang; Zhao, Binzhi; Wang, Wang; Pang, Hailiang; Deng, Yi; Bai, Ruopeng; Lan, Yu*; Yin, Guoyin*,Nature Communications 2020, 11, 417. [LINK]
“σ-Bond Migration Assisted Decarboxylative Activation of Vinylene Carbonate in Rh-Catalyzed 4 + 2 Annulation: A Theoretical Study.” Shen, Boming; Liu, Song; Zhu, Lei; Zhong, Kangbao; Liu, Fenru; Chen, Haohua; Bai, Ruopeng*; Lan, Yu*, Organometallics. 2020, 39, 2813-2819.[LINK]

“Enhanced Transformation of Emerging Contaminants by Permanganate in the Presence of Redox Mediators.” Shi, Zhenyu; Jin, Can; Bai, Ruopeng; Gao, Zhanqi; Zhang, Jing*; Zhu, Liang; Zhao, Zhiwei*; Strathmann, Timothy J., Environmental Science & Technology. 2020, 54, 1909-1919. [LINK]


2019
“Theoretical Study of the Addition of Cu–carbenes to Acetylenes to Form Chiral Allenes.” Zhong, Kangbao; Shan, Chunhui; Zhu, Lei; Liu, Song; Zhang, Tao; Liu, Fenru; Shen, Boming; Lan, Yu*; Bai, Ruopeng*, Journal of the American Chemical Society 2019, 141, 5772–5780. [LINK]
“Oxidative Addition Promoted C–C Bond Cleavage in Rh-Mediated Cyclopropenone Activation: A DFT Study.” Luo, Yixin; Shan, Chunhui; Liu, Song; Zhang, Tao; Zhu, Lei; Zhong, Kangbao; Bai, Ruopeng*; Lan, Yu*;, ACS Catalysis2019, 9, 10876-10886. [LINK]

“Theoretical study of FMO adjusted C-H cleavage and oxidative addition in nickel catalysed C-H arylation.” Zhang, Tao; Liu, Song; Zhu, Lei; Liu, Fenru; Zhong, Kangbao; Zhang, Ying; Bai, Ruopeng*; Lan, Yu*, Communications Chemistry 2019, 2, 31. [LINK]

“Investigating the Mechanism of Palladium Catalyzed Radical Oxidative C(sp3)-H Carbonylation: A DFT Study.” Xiong, Qin; Xu, Dongdong; Shan, Chunhui; Liu, Song; Luo, Yixin; Liu, Fenru; Liu, Shihan; Lan, Yu*; Bai, Ruopeng*, Chemistry – An Asian Journal 2019, 14, 655-661. [LINK]

“Theoretical Study of Ni-Catalyzed C–N Radical–Radical Cross-Coupling.” Liu, Song; Qi, Xiaotian; Bai, Ruopeng*; Lan, Yu*, Journal of Organic Chemistry 2019, 84, 3321-3327. [LINK]

“Hydrogen-Bond-Induced Chiral Axis Construction: Theoretical Study of Cinchonine–Thiourea-Catalyzed Enantioselective Intramolecular Cycloaddition.” Shan, Chunhui; Zhang, Tao; Xiong, Qin; Yan, Hailong*; Bai, Ruopeng*; Lan, Yu*, Chemistry – An Asian Journal 2019, 14, 2731-2736. [LINK]

“On the Mechanism of Palladium-Catalyzed Unsaturated Bond Transformations: A Review of Theoretical Studies.” Xiong, Qin; Chen, Haohua; Zhang, Tao; Shan, Chunhui; Bai, Ruopeng*; Lan, Yu*, Asian Journal of Organic Chemistry 2019, 8, 1194-1206. [LINK]
“Probing enantioselectivity in rhodium-catalyzed Si–C bond cleavage to construct silicon-stereocenters: a theoretical study.” Yu, Zhaoyuan; Zhang, Tao; Bai, Ruopeng*; Lan, Yu*, Catalysis Science & Technology 2019, 9, 646-651. [LINK]
“Theoretical prediction on the reactivity of the Co-mediated intramolecular Pauson-Khand reaction for constructing bicyclo-skeletons in natural products.” Zhu, Lei; Wang, Zheyuan; Liu, Song; Zhang, Tao; Yang, Zhen*; Bai, Ruopeng*; Lan, Yu*, Chinese Chemical Letters 2019, 30, 646-651. [LINK]

“Role of Alkaline-Earth Metal-Catalyst: A Theoretical Study of Pyridines Hydroboration.” Li, Yuanyuan; Wu, Meijun; Chen, Haohua; Xu, Dongdong; Qu, Lingbo; Zhang, Jing; Bai, Ruopeng*; Lan, Yu*, Frontiers in Chemistry 2019, 7, 149. [LINK]

“Geometry, stability and aromaticity of β-diketiminate-coordinated alkaline-earth compounds.” Li, Yuanyuan; Chen, Haohua; Qu, Lingbo; Bai, Ruopeng*; Lan, Yu*, Chinese Chemical Letters 2019, 30, 889-894. [LINK]
“Theoretical Advances of Transition Metals Mediated C-H Bonds Cleavage.” Shan, Chunhui*; Bai, Ruopeng; Lan, Yu*, Acta Physico-Chimica Sinica 2019, 35, 940-953. [LINK]


2018
“Retro-metal-ene versus retro-Aldol: mechanistic insight into Rh-catalysed formal [3+2] cycloaddition.” Liu, Song; Zhang, Tao; Zhu, Lei; Zhong, Kangbao; Gong, Jianxian; Yang, Zhen; Bai, Ruopeng*; Lan, Yu*, Chemical communications 2018, 54, 13551-13554. [LINK]

“Long distance unconjugated agostic-assisted 1,5-H shift in a Ru-mediated Alder-ene type reaction: mechanism and stereoselectivity.” Shan, Chunhui; Zhong, Kangbao; Qi, Xiaotian; Xu, Dongdong; Qu, Ling-Bo; Bai, Ruopeng*; Lan, Yu*, Organic Chemistry Frontiers 2018, 5, 3178-3185. [LINK]
“Mechanistic view of Ru-catalyzed C-H bond activation and functionalization: computational advances.” Shan, Chunhui; Zhu, Lei; Qu, Ling-Bo; Bai, Ruopeng*; Lan, Yu*, Chemical Society Reviews 2018, 47, 7552-7576. [LINK]
“Toward a Predictive Understanding of Phosphine-Catalyzed [3+2] Annulation of Allenoates with Acrylate or Imine.” Yu, Zhaoyuan; Jin, Zhichao; Duan, Meng; Bai, Ruopeng*; Lu, Yixin*; Lan, Yu*, Journal of Organic Chemistry 2018, 83, 9729-9740. [LINK]

“Recent Advances in Alkaline-Earth-Metal-Catalyzed Hydrofunctionalization Reactions.” Li, Yuanyuan; Cheng, Yuhua; Shan, Chunhui; Zhang, Jing; Xu, Dongdong; Bai, Ruopeng*; Qu, Ling-Bo; Lan, Yu*, Chinese Journal of Organic Chemistry 2018, 38, 1885-1896. [LINK]

“Theoretical insight into phosphoric acid-catalyzed asymmetric conjugate addition of indolizines to alpha,beta-unsaturated ketones.” Chen, Haohua; Zhu, Lei; Zhong, Kangbao; Yue, Xiaoyu; Qu, Ling-Bo; Bai, Ruopeng*; Lan, Yu*, Chinese Chemical Letters 2018, 29, 1237-1241. [LINK]

“Counterion Effect and Directing Group Effect in Rh-Mediated C-H Bond Activation Processes: A Theoretical Study.” Luo, Yixin; Liu, Song; Xu, Dongdong; Qu, Ling-Bo; Luo, Xiaoling*; Bai, Ruopeng*; Lan, Yu*, Journal of Organometallic Chemistry 2018, 864, 148-153. [LINK]

“Ni(I)–Ni(III) vs Ni(II)–Ni(IV): Mechanistic Study of Ni-catalyzed Alkylation of Benzamides with Alkyl Halides.” Li, Yingzi; Yu, Da-Gang*; Bai, Ruopeng*; Lan, Yu*, Organic Chemistry Frontiers 2018, 5, 615-622. [LINK]

“On the Mechanism of Copper-Catalyzed Oxytrifluoromethylation of Allylamines with CO₂: A Computational Study.” Zhu, Lei; Ye, Jian-Heng; Duan, Meng; Qi, Xiaotian; Zou, Lufeng; Bai, Ruopeng*; Lan, Yu*, Organic Chemistry Frontiers 2018, 5, 633-639. [LINK]

“Ni-Catalyzed C–F Bond Functionalization of Unactivated Aryl Fluorides and Corresponding Coupling with Oxazoles.” Yin, Youzhi; Yue, Xiaoyu; Zhong, Qi; Jiang, Hanmin; Bai, Ruopeng*; Lan, Yu*; Zhang Hua*, Advanced Synthesis & Catalysis 2018, 360, 1639-1643. [LINK]

“C–H bond cleavage occurring on a Rh(V) intermediate: a theoretical study of Rh-catalyzed arene azidation.” Liu, Song; Qi, Xiaotian; Qu, Ling-Bo; Bai, Ruopeng*; Lan, Yu*, Catalysis Science & Technology 2018, 8, 1645-1651. [LINK]

“Insights into disilylation and distannation: sequence influence and ligand/steric effects on Pd-catalyzed difunctionalization of carbenes.” Yue, Xiaoyu; Shan, Chunhui; Qi, Xiaotian; Luo, Xiaoling; Zhu, Lei; Zhang, Tao; Li, Yuanyuan; Li, Yingzi; Bai, Ruopeng*; Lan, Yu*, Dalton Transactions 2018, 47, 1819-1826. [LINK]

“Mechanism investigation for anoin-assisted nickel catalyzed C–F bond functionalization reaction: a DFT study.” Zeng, Zhen; Zhang, Tao; Yue, Xiaoyu; Zhang, Hua*; Bai, Ruopeng*; Lan, Yu*, Scientia Sinica Chimica 2018, 48, 736-742. [LINK]



2017
“Mechanism of Rhodium-Catalyzed C–H Functionalization: Advances in Theoretical Investigation.” Qi, Xiaotian; Li, Yingzi; Bai, Ruopeng; Lan, Yu*, Accounts of Chemical Research 2017,50, 2799–2808.[LINK]

“From Mechanistic Study to Chiral Catalyst Optimization: Theoretical Insight into Binaphthophosphepine-catalyzed Asymmetric Intramolecular [3+2] Cycloaddition.” Duan, Meng; Zhu, Lei; Qi, Xiaotian; Yu, Zhaoyuan; Li, Yingzi; Bai, Ruopeng*; Lan, Yu*, Scientific Reports 2017, 7, 7619.[LINK]
“Stabilization of Two Radicals with One Metal: A Stepwise Coupling Model for Copper-Catalyzed Radical-Radical Cross-Coupling.” Qi, Xiaotian; Zhu, Lei; Bai, Ruopeng*; Lan, Yu*, Scientific Reports 2017, 7, 43579.[LINK]
“Computational Investigation of the Role Played by Rh(V) in the Rh(III)-Catalyzed Ortho Bromination of Arenes.” Zhang, Tao; Qi, Xiaotian; Liu, Song; Bai, Ruopeng*; Liu, Chao*; Lan, Yu*, Chem.-Eur. J.”, 2017, 11, 2690-2699.[LINK]
“Mononuclear or Dinuclear? Mechanistic Study of the Zinc-Catalyzed Oxidative Coupling of Aldehydes and Acetylenes.” Yue, Xiaoyu, Qi, Xiaotian; Bai, Ruopeng*; Lei, Aiwen*; Lan, Yu*, Chem.-Eur. J.”, 2017, 11, 6419-6425.[LINK]
“Ir(III)/Ir(V) or Ir(I)/Ir(III) Catalytic Cycle? Steric-Effect-Controlled Mechanism for the para-C–H Borylation of Arenes.” Zhu, Lei; Qi, Xiaotian; Li, Yingzi; Duan, Meng; Zou, Lufeng; Bai, Ruopeng*; Liu, Chao*; Lan, Yu*, Organometallics, 2017, 11, 2107-2115.[LINK]
“Bond Dissociation Energy Controlled s-Bond Metathesis in Alkaline-Earth-Metal Hydride Catalyzed Dehydrocoupling of Amines and Boranes: A Theoretical Study.” Xu, Dongdong; Qi, Xiaotian; Duan, Meng; Yu, Zhaoyuan; Zhu, Lei; Shan, Chunhui; Yue, Xiaoyu; Bai, Ruopeng*; Lan, Yu*, Inorganic Chemistry Frontiers 2017, 4, 1813-1820.[LINK]
“Thiolate-Palladium(IV) or Sulfonium-Palladate(0)? A Theoretical Study on the Mechanism of Palladium-Catalyzed C-S Bond Formation Reactions.” Xu, Dongdong; Qi, Xiaotian; Duan, Meng; Yu, Zhaoyuan; Zhu, Lei; Shan, Chunhui; Yue, Xiaoyu; Bai, Ruopeng*; Lan, Yu*, Organic Chemistry Frontiers 2017, 4, 943-950. [LINK]
“The Mechanism of Alkaline Earth Metal Catalyzed Hydroboration of Carbodiimides: A Theoretical Study.” Xu, Dongdong; Shan, Chunhui; Bai, Ruopeng*; Lan, Yu*; Chinese Journal of Organic Chemistry 2017, 37, 1231-1236.[LINK]
“Mechanistic Insights into Copper-Catalyzed Trifluoromethylation of Aryl Boronic Acids: A Theoretical Study.” He, Xiaoqian; Shan, Chunhui; Bai, Ruopeng*; Lan, Yu*; Scientia Sinica Chimica 2017, 47, 859-864. [LINK]
“C(sp(2))-C(sp(2)) Reductive Elimination from Well-Defined Diarylgold(lll) Complexes.” Kang, Kai; Liu, Shuanshuan; Xu, Ting; Wang, Decai; Leng, Xuebing; Bai, Ruopeng; Lan, Yu*; Shen, Qilong*; Organometallics 2017, 36, 4727-4740.[LINK]