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副教授，博士生导师 Bai Ruopeng，Ph. D.Associate Professor Work Experience: 2021.09-now, Associate Professor, School of Chemistry and Chemical Engineering, Chongqing University 2016.09-2021.08, Assistant Professor, School 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 |
联系方式
LC220, School of Chemistry and Chemical Engineering, Huxi Campus, Chongqing University, 401331
更多信息参见化学理论与机制重庆市重点实验室网站：http://tcclab.cqu.edu.cn/
研究方向
理论与计算有机化学
Theoretical and computational organic chemistry
代表性论文、专著和专利
Book Chapter
"Ru-catalyzed C-H functionalization of heterocycles." Bai, Ruopeng*; Shan, Chunhui; Lan, Yu, in Handbook of CH-Functionalization, ed. by D. Maiti, Wiley-VCH, Weinheim, 2022.[LINK]
2023
"Revised Mechanism of C(sp3)–C(sp3) Reductive Elimination from Ni(II) with the Assistance of a Z-Type Metalloligand." Zhang, Tao; Zhong, Kangbao; Lin, Zhi-Keng; Niu, Linbin; Li, Zi-Qi; Bai, Ruopeng*; Engle, Keary M.*; Lan, Yu*, Journal of the American Chemical Society, 2023, 145, 2207-2218.[LINK]
"Current-controlled nickel-catalyzed multi-electrophile electroreductive cross-coupling.." Xie, Shentong; Yin, Yuqing; Wang, Ya; Wang, Jiannan; He, Xiaoqian;Bai, Ruopeng*; Shi, Renyi*, Green Chemistry, 2023, 25, 1522-1529. [LINK]
"C–N bond metathesis: mechanistic insight into palladium-catalyzed ring-closing using aminal species." Liu, Song*; Zhang, Dianmin; Xiao, Min; Pu, Chengling; Zhang, Xiaoqing; Yang, Xiuwen; Zhang, Tao*;Bai, Ruopeng*, Org. Chem. Front., 2023, 10, 181-188. [LINK]
2022
"How Strain-Release Determines Chemoselectivity: A Mechanistic Study of Rhodium-Catalyzed Bicyclo[1.1.0]butane Activation." Lai, Wei; Zhong, Kangbao; Liu, Song; Liu, Shihan; Chen, Haohua; Ni, Hao; Zeng, Zhen; Zhao, Zhuang; Lan, Yu*; Bai, Ruopeng*, J. Phys. Chem. Lett., 2022, 13, 7694-7701.[LINK]
"Mechanistic Investigation of Cu-Catalyzed Asymmetric Alkynylation of Cyclic N-Sulfonyl Ketimines with Terminal Alkynes." Zeng, Zhen; Yan, Fuzhi; Dai, Moxi; Yu, Ziwen; Liu, Fenru; Zhao, Zhuang; Bai, Ruopeng*; Lan, Yu*, Organometallics, 2022, 41, 270-277. [LINK]
"Is the metal involved or not ? A computational study of Cu(I)-catalyzed [4 + 1] annulation of vinyl indole and carbene precursor" He, Xiaoqian; Zhong, Kangbao; Heng, Dan; Zeng, Zhen; Ni, Hao; Bai, Ruopeng*; Lan, Yu*, Chinese Chemical Letters, 2022, 33, 2031-2035. [LINK]
"How does pH influence ferrate(VI) oxidation of fluoroquinolone antibiotics?" Wang, Dingxiang; Zeng, Zhen; Zhang, Honglong; Zhang, Jing*; Bai, Ruopeng*, Chemical Engineering Journal, 2022, 431, 133381.[LINK]
"Palladium-Catalyzed Intermolecular Asymmetric Dearomative Annulation of Phenols with Vinyl Cyclopropanes." Chu, Wen-Dao*; Liang, Tian-Tian; Ni, Hao; Dong, Zhi-Hong; Shao, Zhihui; Liu, Yong; He, Cheng-Yu; Bai, Ruopeng*; Liu, Quan-Zhong*, Org. Lett. 2022, 24, 4865-4870.[LINK]
"An alternative non-redox Ni(I) pathway in hydroaminomethylation: A theoretical perspective."Qiao, Bolin; Bai, Ruopeng; Zhang, Tao*; Li, Shi-Jun*; Lan, Yu*, Molecular Catalysis, 2022, 526, 112378.[LINK]
"Regiospecific construction of m-alkenyl benzaldehyde from β-bromoenal and vinyl borate." Xin, Xiaolan; Liu, Yilin; Zhou, Lu; Li, You; Luo, Han; Liu, Lei; Bai, Ruopeng; Lan, Yu*; Li, Baosheng*, Chem. Commun., 2022, 58, 4989-4992.[LINK]
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]
“Oxymetalation or Oxidative Cyclization? Mechanism of Pd-Catalyzed Annulation of Enynones.” Ni, Hao; He, Xiaoqian; Zhong, Kongbao; Chen, Haohua; Lai, Wei; Zhao, Zhuang; Zeng, Zhen; Bai, Ruopeng*; Lan, Yu*, Chemical Communications, 2021, 57, 8316-8319.[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, 8, 1739-1746.[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]
“On the mechanism of homogeneous Pt-catalysis: A theoretical view.” Chen, Haohua; Li, Yuanyuan; Liu, Song; Xiong, Qin; Bai, Ruopeng; Wei, Donghui*; Lan, Yu*, ACS Catalysis, 2021, 11, 3975–3987.[LINK]
“Role of TEMPO in Enhancing Permanganate Oxidation toward Organic Contaminants.” Zhang, Honglong; Shi, Zhenyu; Bai, Ruopeng; Wang, Dingxiang; Cui, Fuyi; Zhang, Jing*; Strathmann, Timothy J., Environmental Science & Technology, 2021, 55, 7681-7689.[LINK]
2020
“Nucleophilicity versus Brønsted 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 Catalysis 2019, 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]
