Liu, Peng - University of Pittsburgh - Department of Chemistry

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University of Pittsburgh Department of Chemistry
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个人简介

Peng Liu received his B.S. degree from Peking University in 2003 and M.Sc. degree from the University of Guelph in 2006. He completed his Ph.D. at UCLA in 2010 under the guidance of Professor Kendall N. Houk. His graduate studies focused on the computational studies of transition metal catalyzed cycloaddition and reductive coupling reactions. From 2010–2014, he was a postdoctoral scholar of Professor Houk’s group at UCLA, where he performed computational research in various areas of organic chemistry, including C–H bond functionalization, olefin metathesis, organocatalysis, organic nanomaterials, and enzyme catalysis. He joined the faculty at the Department of Chemistry, University of Pittsburgh in September 2014. Since 2015 he has been an Adjunct Assistant Professor in the Department of Chemical and Petroleum Engineering. He is currently a member of the Pitt Computational Modeling and Simulation program and the Pittsburgh Quantum Institute. In the past four years, the Liu research group has published over 50 papers in the area of computational organic chemistry, including both collaborative and independent computational studies. Liu’s research accomplishments have been recognized by a number of awards, including the NSF CAREER award in 2017, the Journal of Physical Organic Chemistry Award for Early Excellence in 2018, and the NIH Maximizing Investigators' Research Award (MIRA) in 2018. His research is currently supported by the NSF, NIH, ONR, and the University of Pittsburgh Mascaro Center for Sustainable Innovation. Professional Appointments/Education 2019 – Associate Professor, University of Pittsburgh 2014 – 2019 Assistant Professor, University of Pittsburgh 2010 – 2014 Postdoctoral Scholar, University of California, Los Angeles (advisor: Kendall N. Houk) 2006 – 2010 Ph.D. in Chemistry, University of California, Los Angeles (advisor: Kendall N. Houk) 2004 – 2006 M.Sc. in Chemistry, University of Guelph (advisor: John D. Goddard) 1999 – 2003 B.Sc. in Chemistry, Peking University (advisor: Wenjian Liu) Awards NIH Maximizing Investigators' Research Award for Early Stage Investigators (ESI-MIRA) 2018 Journal of Physical Organic Chemistry Award for Early Excellence 2018 NSF Faculty Early Career Development (CAREER) Award 2017 Chancellor's Award for Postdoctoral Research (UCLA) 2012 MBI Postdoctoral Award for Research Excellence (UCLA)2012 Saul and Sylvia Winstein Award (UCLA) 2010 Majeti-Alapati Fellowship for Research in Organic Chemistry (UCLA) 2009 Excellence in First Year Academics and Research (UCLA)2007

研究领域

Reactivity and Selectivity Rules in Organic and Organometallic Reactions We are developing computational models to quantitatively describe the origins of reactivity and selectivity in organocatalytic and transition metal-catalyzed reactions. We perform quantum mechanical calculations to explore the reaction mechanism, followed by thorough analysis on various stereoelectronic effects to predict how changes of the catalyst structure, substituents, and solvent affect rate and selectivity. We use quantitative energy decomposition methods to dissect the key interactions in the transition state and provide chemically meaningful interpretation to the computed reactivity and selectivity. We apply these computational studies to a broad range of organic and organometallic reactions, such as C–H and C–C bond activations, olefin hydrofunctionalization, olefin metathesis, and polymerization reactions. Catalyst Screening and Prediction Successful computational predictions of new catalyst for organic and organometallic reactions are still rare. To transform computations from a tool of explaining after-facts to an efficient approach to predict and guide new discoveries, it is eminent to develop rapid screening technology to facilitate the discovery of new catalysts. We are developing a multi-scale computational screening protocol which could efficiently rank the catalysts based on ligand-substrate interaction energies in the transition state. Applications of Computational Chemistry in Understanding Organic Chemistry We are collaborating with experimental groups at Pitt and many other institutions to solve problems in organic chemistry using computational methods and programs. Students in our group are actively involved in efficient communication and close collaboration with experimental groups in various areas of chemistry. Our goal is to establish the most effective strategy to use modern computational methods and hardware to help address the grand challenges in synthetic chemistry.

近期论文

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Glycosylation | Ab Initio Molecular Dynamics Simulations of the SN1/SN2 Mechanistic Continuum in Glycosylation Reactions Yue Fu, Leonardo Bernasconi*, and Peng Liu*J. Am. Chem. Soc. 2021, 143, 1577–1589. Olefin Functionalization | Anti-selective [3+2] (Hetero)annulation of Non-Conjugated Alkenes via Directed Nucleopalladation Hui-Qi Ni, Ilia Kevlishvili, Pranali G. Bedekar, Joyann S. Barber, Shouliang Yang, Michelle Tran-Dubé, Andrew M. Romine, Hou-Xiang Lu, Indrawan J. McAlpine*, Peng Liu *, and Keary M. Engle*Nature Comm. 2020, 11, 6432. Cycloadditions | Mechanism and Origins of Enantioselectivity in the Rh(I)-Catalyzed Pauson–Khand Reaction: Comparison of Bidentate and Monodentate Chiral Ligands Lauren C. Burrows, Luke T. Jesikiewicz, Peng Liu*, and Kay M. Brummond*ACS Catal. 2021, 11, 323–336. C–H Functionalization | Organophosphorus-Catalyzed Relay Oxidation of H-Bpin: Electrophilic C–H Borylation of Heteroarenes Jeffrey M. Lipshultz, Yue Fu, Peng Liu,* and Alexander T. Radosevich*Chem. Sci. 2021, 12, 1031–1037. Olefin Functionalization | Multifaceted Substrate–Ligand Interactions Promote the Copper-Catalyzed Hydroboration of Benzylidenecyclobutanes and Related Compounds Taeho Kang, Tuğçe G. Erbay, Kane L. Xu, Gary M. Gallego, Alexander Burtea, Sajiv K. Nair, Ryan L. Patman, Ru Zhou, Scott C. Sutton, Indrawan J. McAlpine*, Peng Liu*, and Keary M. Engle* ACS Catal. 2020, 10, 10, 13075–13083. C–H Functionalization | Compatibility Score for Rational Electrophile Selection in Pd/NBE Cooperative Catalysis Xiaotian Qi, Jianchun Wang, Zhe Dong, Guangbin Dong*, and Peng Liu* Chem. 2020, 6, 2810–2825. Olefin Functionalization | Application of Trimethylgermanyl-Substituted Bisphosphine Ligands with Enhanced Dispersion Interactions to Copper-Catalyzed Hydroboration of Disubstituted Alkenes Yumeng Xi, Bo Su, Xiaotian Qi, Shayun Pedram, Peng Liu*, and John F. Hartwig* J. Am. Chem. Soc. 2020, 142, 18213–18222. Olefin Functionalization | Controlling Cyclization Pathways in Palladium(ii)-Catalyzed Intramolecular Alkene Hydro-functionalization via Substrate Directivity Xin Wang, Zi-Qi Li, Binh Khanh Mai, John A. Gurak Jr, Jessica E. Xu, Van T. Tran, Hui-Qi Ni, Zhen Liu, Zhonglin Liu, Kin S. Yang, Rong Xiang, Peng Liu*, and Keary M. Engle* Chem. Sci. 2020, 11, 11307–11314. Olefin Functionalization | Ligand‐Controlled Regiodivergence in Nickel‐Catalyzed Hydroarylation and Hydroalkenylation of Alkenyl Carboxylic Acids Zi‐Qi Li, Yue Fu, Ruohan Deng, Van T. Tran, Yang Gao, Peng Liu*, and Keary M. Engle* Angew. Chem. Int. Ed. in press. DOI: 10.1002/anie.202010840. Allylation | Asymmetric Allylic Substitution–Isomerization to Axially Chiral Enamides via Hydrogen-Bonding Assisted Central-to-Axial Chirality Transfer Chao Sun, Xiaotian Qi, Xiao-Long Min, Xue-Dan Bai, Peng Liu*, and Ying He* Chem. Sci. 2020, 11, 10119–10126. Chemical Education | The 3Dmol.js Learning Environment: A Classroom Response System for 3D Chemical Structures Keshavan Seshadri, Peng Liu, and David Ryan Koes* J. Chem. Educ. 2020, 97, 3872–3876. C–H Functionalization | Redox‐Neutral TEMPO Catalysis: Direct Radical (Hetero)Aryl C−H Di‐ and Trifluoromethoxylation Johnny W. Lee, Sanghyun Lim, Daniel N. Maienshein, Peng Liu*, Ming‐Yu Ngai* Angew. Chem. Int. Ed. in press. DOI: 10.1002/anie.202009490. Carbohydrate Functionalization | Total Synthesis of C-α-Mannosyl Tryptophan via Palladium-Catalyzed C–H Glycosylation Quanquan Wang, Yue Fu, Wanjun Zhu, Shuang An, Qianyi Zhou, Shou-Fei Zhu, Gang He*, Peng Liu*, and Gong Chen* CCS Chem. 2020, 2, 1729–1736. Alkene Functionalization | Regioselective, Photocatalytic α-Functionalization of Amines Lingying Leng, Yue Fu, Peng Liu*, and Joseph M. Ready* J. Am. Chem. Soc. 2020, 142, 11972–11977. Alkyne Functionalization | Stereodivergent Alkyne Hydrofluorination Using Protic Tetrafluoroborates as Tunable Reagents Rui Guo, Xiaotian Qi, Hengye Xiang, Paul Geaneotes, Ruihan Wang, Peng Liu*, and Yi‐Ming Wang* Angew. Chem. Int. Ed. 2020, 59, 16651–16660. C–H Functionalization | Metal-Free C–C Coupling of an Allenyl Sulfone with Picolyl Amides to Access Vinyl Sulfones via Pyridine-Initiated In Situ Generation of Sulfinate Anion Humair M. Omer, Peng Liu*, and Kay M. Brummond* J. Org. Chem. 2020, 85, 7959–7975. Allylation | Highly Enantioselective Synthesis of Indazoles with a C3-Quaternary Chiral Center Using CuH Catalysis Yuxuan Ye, Ilia Kevlishvili, Sheng Feng, Peng Liu*, and Stephen L. Buchwald* J. Am. Chem. Soc. 2020, 142, 10550–10556. Olefin Functionalization | Synthesis of Pyrroles through the CuH-Catalyzed Coupling of Enynes and Nitriles Yujing Zhou, Lin Zhou, Luke T. Jesikiewicz, Peng Liu*, and Stephen L. Buchwald* J. Am. Chem. Soc. 2020, 142, 9908–9914. Covalent Inhibitors | 2-Sulfonylpyridines as Tunable, Cysteine-Reactive Electrophiles Claudio Zambaldo*, Ekaterina V. Vinogradova*, Xiaotian Qi, Jonathan Iaconelli, Radu M. Suciu, Minseob Koh, Kristine Senkane, Stormi R. Chadwick, Brittany B. Sanchez, Jason S. Chen, Arnab K. Chatterjee, Peng Liu, Peter G. Schultz, Benjamin F. Cravatt, and Michael J. Bollong* J. Am. Chem. Soc. 2020, 142, 8972–8979. Bias Induced Spin State Transition Mediated by Electron Excitations Hua Hao*, Ting Jia, Xiaohong Zheng, Peng Liu, and Zhi Zeng* J. Chem. Phys. 2020, 152, 134301. Carbohydrate Functionalization | β‐Mannosylation through O‐Alkylation of Anomeric Cesium Alkoxides: Mechanistic Studies and Synthesis of the Hexasaccharide Core of Complex Fucosylated N‐Linked Glycans Shuai Meng, Bishwa Raj Bhetuwal, Hai Nguyen, Xiaotian Qi, Cheng Fang, Kevin Saybolt, Xiaohua Li, Peng Liu*, and Jianglong Zhu* Eur. J. Org. Chem. 2020, 2291–2301. Olefin Functionalization | A Transient‐Directing‐Group Strategy Enables Enantioselective Reductive Heck Hydroarylation of Alkenes Lucas J. Oxtoby, Zi‐Qi Li, Van T. Tran, Tuğçe G. Erbay, Ruohan Deng, Peng Liu*, and Keary M. Engle* Angew. Chem. Int. Ed. 2020, 59, 8885–8890. Olefin Functionalization | Computational Investigations of the Effects of N-Heterocyclic Carbene Ligands on the Mechanism, Reactivity, and Regioselectivity of Rh-Catalyzed Hydroborations Huiling Shao, Yuening Wang, Christopher W. Bielawski*, and Peng Liu* ACS Catal. 2020, 10, 3820–3827. Cycloaddition | Concerted [4 + 2] and Stepwise (2 + 2) Cycloadditions of Tetrafluoroethylene with Butadiene: DFT and DLPNO-UCCSD(T) Explorations Dennis Svatunek, Ryan P. Pemberton, Joel L. Mackey, Peng Liu, and K. N. Houk* J. Org. Chem. 2020, 85, 3858–3864. C–H Functionalization | Entry to 1,2,3,4-Tetrasubstituted Arenes through Addressing the “Meta Constraint” in the Palladium/Norbornene Catalysis Jianchun Wang, Yun Zhou, Xiaolong Xu, Peng Liu, and Guangbin Dong* J. Am. Chem. Soc. 2020, 142, 3050–3059. Olefin Functionalization | Integrating Allyl Electrophiles into Nickel‐Catalyzed Conjunctive Cross‐Coupling Van T. Tran, Zi‐Qi Li, Timothy J. Gallagher, Joseph Derosa, Peng Liu, Keary M. Engle* Angew. Chem. Int. Ed. 2020, 59, 7029–7034. Alkyne Functionalization | Cascade CuH-Catalysed Conversion of Alkynes into Enantioenriched 1,1-Disubstituted Products De-Wei Gao, Yang Gao, Huiling Shao, Tian-Zhang Qiao, Xin Wang, Brittany B. Sanchez, Jason S. Chen, Peng Liu*, and Keary M. Engle* Nature Catal. 2020, 3, 23–29. Olefin Functionalization | Diastereo- and Enantioselective CuH-Catalyzed Hydroamination of Strained Trisubstituted Alkenes Sheng Feng, Hua Hao, Peng Liu*, and Stephen L. Buchwald* ACS Catal. 2020, 10, 282–291. Carbohydrate Functionalization | Site-Selective and Stereoselective O-Alkylation of Glycosides by Rh(II)-Catalyzed Carbenoid Insertion Jicheng Wu, Xiaolei Li, Xiaotian Qi, Xiyan Duan, Weston L. Cracraft, Ilia A. Guzei, Peng Liu*, and Weiping Tang* J. Am. Chem. Soc. 2019, 141, 19902–19910. C–H Functionalization | Asymmetric Synthesis of β-Lactam via Palladium-Catalyzed Enantioselective Intramolecular C(sp3)–H Amidation Hua-Rong Tong, Wenrui Zheng, Xiaoyan Lv, Gang He*, Peng Liu*, and Gong Chen* ACS Catal. 2020, 10, 114–120. Allylation | Kinetics and Inverse Temperature Dependence of a Tsuji–Trost Reaction in Aqueous Buffer Ivanna Pohorilets, Matthew P. Tracey, Michael J. LeClaire, Emily M. Moore, Gang Lu, Peng Liu*, and Kazunori Koide* ACS Catal. 2019, 9, 11720–11733. C–C Activation | Ruthenium-Catalyzed Reductive Cleavage of Unstrained Aryl–Aryl Bonds: Reaction Development and Mechanistic Study Jun Zhu, Peng-hao Chen, Gang Lu*, Peng Liu*, and Guangbin Dong* J. Am. Chem. Soc. 2019, 141, 18630–18640. NHC-Boranes | The Thermal Rearrangement of an NHC‐Ligated 3‐Benzoborepin to an NHC‐Boranorcaradiene Masaki Shimoi, Ilia Kevlishvili, Takashi Watanabe, Katsuhiro Maeda, Steven J. Geib, Dennis P. Curran*, Peng Liu*, Tsuyoshi Taniguchi* Angew. Chem. Int. Ed. 2020, 59, 903–909. Olefin Functionalization | Cu-Catalyzed Hydroboration of Benzylidenecyclopropanes: Reaction Optimization, (Hetero)Aryl Scope, and Origins of Pathway Selectivity Jose M. Medina, Taeho Kang, Tuğçe G. Erbay, Huiling Shao, Gary M. Gallego, Shouliang Yang, Michelle Tran-Dubé, Paul F. Richardson, Joseph Derosa, Ryan T. Helsel, Ryan L. Patman, Fen Wang, Christopher P. Ashcroft, John F. Braganza, Indrawan McAlpine*, Peng Liu*, and Keary M. Engle* ACS Catal. 2019, 9, 11130–11136. C–H Functionalization | An Enzymatic Platform for the Asymmetric Amination of Primary, Secondary and Tertiary C(sp3)–H Bonds Yang Yang, Inha Cho, Xiaotian Qi, Peng Liu*, and Frances H. Arnold* Nature Chem. 2019, 11, 987–993. C–C Activation | Kinetic Resolution via Rh-Catalyzed C–C Activation of Cyclobutanones at Room Temperature Lin Deng, Yue Fu, Siu Yin Lee, Chengpeng Wang, Peng Liu*, and Guangbin Dong* J. Am. Chem. Soc. 2019, 141, 16260–16265. Polymerization | Tuning the Reactivity of Cyclopropenes from Living Ring‐Opening Metathesis Polymerization (ROMP) to Single‐Addition and Alternating ROMP Jessica K. Su, Zexin Jin, Rui Zhang, Gang Lu, Peng Liu*, Yan Xia* ACS Catal. 2019, 9, 9158–9163. Allylation | Inversion of Enantioselectivity in Allene Gas versus Allyl Acetate Reductive Aldehyde Allylation Guided by Metal-Centered Stereogenicity: An Experimental and Computational Study Seung Wook Kim, Cole C. Meyer, Binh Khanh Mai, Peng Liu*, and Michael J. Krische* ACS Catal. 2019, 9, 9158–9163 Polymerization | Redox-switchable olefin cross metathesis (CM) reactions and acyclic diene metathesis (ADMET) polymerizations Yeonkyeong Ryu, Huiling Shao, Guillermo Ahumada, Peng Liu, and Christopher W. Bielawski*Mater. Chem. Front., 2019, 3, 2083-2089. Alkene Functionalization | Energy Decomposition Analyses Reveal the Origins of Catalyst and Nucleophile Effects on Regioselectivity in Nucleopalladation of Alkenes Xiaotian Qi, Daniel G. Kohler, Kami L. Hull*, and Peng Liu* J. Am. Chem. Soc. 2019, 141, 11892–11904. Alkene Functionalization | Ni-Catalyzed Arylboration of Unactivated Alkenes: Scope and Mechanistic Studies Stephen R. Sardini, Alison L. Lambright, Grace L. Trammel, Humair M. Omer, Peng Liu*, and M. Kevin Brown* J. Am. Chem. Soc. 2019, 141, 9391–9400. Carbohydrate Functionalization | S-Adamantyl Group Directed Site-Selective Acylation and Its Applications in the Streamlined Assembly of Oligosaccharides Stephanie A. Blaszczyk, Guozhi Xiao, Peng Wen, Hua Hao, Jessica Wu, Bo Wang, Francisco Carattino, Ziyuan Li, Daniel A. Glazier, Bethany J. McCarty, Peng Liu*, and Weiping Tang* Angew. Chem. Int. Ed. 2019, 58, 9542–9546. Polymerization | Mechanistically Guided Predictive Models for Ligand and Initiator Effects in Copper-Catalyzed Atom Transfer Radical Polymerization (Cu-ATRP) Cheng Fang, Marco Fantin, Xiangcheng Pan, Kurt de Fiebre, Michelle L. Coote*, Krzysztof Matyjaszewski*, and Peng Liu* J. Am. Chem. Soc., 2019, 141, 7486–7497. Olefin Functionalization | β-Selective Aroylation of Activated Alkenes by Photoredox Catalysis Zhen Lei, Arghya Banerjee, Elena Kusevska, Eric Rizzo, Peng Liu*, and Ming-Yu Ngai* Angew. Chem. Int. Ed. 2019, 58, 7318–7323. C–H Functionalization | Computational Study of the Ni-Catalyzed C−H Oxidative Cycloaddition of Aromatic Amides with Alkynes Humair M. Omer and Peng Liu* ACS Omega, 2019, 4, 5209–5220. Olefin Functionalization | CuH-Catalyzed Enantioselective Ketone Allylation with 1,3-Dienes: Scope, Mechanism, and Applications Chengxi Li, Richard Y. Liu, Luke T. Jesikiewicz, Yang Yang, Peng Liu*, and Stephen L. Buchwald* J. Am. Chem. Soc., 2019, 141, 5062–5070. C–H Functionalization | Catalytic Radical Difluoromethoxylation of Arenes and Heteroarenes Johnny W. Lee, Weijia Zheng, Cristian A. Morales-Rivera, Peng Liu* and Ming-Yu Ngai* Chem. Sci., 2019, 10, 3217–3222. Polymerization | Sequence-Controlled Polymers Through Entropy-Driven Ring-Opening Metathesis Polymerization: Theory, Molecular Weight Control, and Monomer Design Jamie A. Nowalk, Cheng Fang, Amy L. Short, Ryan M. Weiss, Jordan H. Swisher, Peng Liu, and Tara Y. Meyer* J. Am. Chem. Soc. 2019, 141, 5741–5752. C–C Activation | Deacylative Transformations of Ketones via Aromatization-Promoted C−C Bond Activation Yan Xu, Xiaotian Qi, Pengfei Zheng, Carlo C. Berti, Peng Liu*, and Guangbin Dong* Nature, 2019, 567, 373–378. C–H/Olefin Functionalization | Branched-Selective Direct α-Alkylation of Cyclic Ketones with Simple Alkenes Dong Xing, Xiaotian Qi, Daniel Marchant, Peng Liu*, and Guangbin Dong* Angew. Chem. Int. Ed., 2019, 58, 4366–4370. Olefin Functionalization | Catalytic, Enantioselective α-Alkylation of Azlactones with Non-Conjugated Alkenes via Directed Nucleopalladation Sri K. Nimmagadda, Mingyu Liu, Malkanthi K. Karunananda, De‐Wei Gao, Omar Apolinar, Jason S. Chen, Peng Liu*, and Keary M. Engle* Angew. Chem. Int. Ed. 2019, 58, 3923–3927. Cross-Coupling | A Short Synthesis of Delavatine A Unveils New Insights into Site-Selective Cross-Coupling of 3,5-Dibromo-2-pyrone Vignesh Palani, Cedric L. Hugelshofer, Ilia Kevlishvili, Peng Liu*, and Richmond Sarpong* J. Am. Chem. Soc. 2019, 141, 2652–2660. Cycloadditions | Intermolecular Regio‐ and Stereoselective Hetero-[5+2] Cycloaddition between Oxidopyrylium Ylide and Cyclic Imine: Facile Access to Highly Substituted Azepanes Changgui Zhao, Daniel A. Glazier, Daoshan Yang, Dan Yin, IIia A. Guzei, Michael M. Aristov, Peng Liu,* and Weiping Tang* Angew. Chem. Int. Ed. 2019, 58, 887–891.

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