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SUMMARY:Mechanistically Guided Design of Transition Metal Catalysts
LOCATION:Chemistry A101
TZID:America/Denver
DTSTART:20191101T000000
UID:2026-04-28-15-58-29@natsci.colostate.edu
DTSTAMP:20260428T155829
Description:About the Seminar\nDue to limited mechanistic insights and the 
 complexity of catalyst-substrate interactions\, catalyst design and optimi
 zation in transition metal catalysis are often based on chemical intuition
  and experimental trial-and-error. I will discuss our recent efforts to ut
 ilize a streamlined computational approach to understand and predict the r
 eactivity and selectivity of various transition metal catalyzed reactions\
 , including the functionalization of C-H/C-C bonds and olefins\, as well a
 s olefin polymerization reactions.\nOur approach is based on computational
  mechanistic studies and quantitative investigations of various steric\, e
 lectronic\, dispersion\, and strain effects of the transition metal cataly
 st. We utilized the energy decomposition analysis (EDA) methods to quantit
 atively analyze different types of through-bond and through-space interact
 ions between the transition metal catalyst and the substrate. These studie
 s provided a straightforward way to identify the dominant factor controlli
 ng reactivity and selectivity. We demonstrated these theoretical insights 
 can facilitate catalyst discovery. In collaborations with synthetic organi
 c chemistry groups\, we employed a mechanistically-guided catalyst design 
 approach to develop new catalysts for the Cu-catalyzed olefin hydroaminati
 on and the Rh-catalyzed asymmetric allenic Pauson-Khand reactions. We also
  showed that the in-depth analysis of catalyst-substrate interactions in t
 ransition states can aid the development of multivariate mathematical equa
 tions for the rapid prediction of catalyst and initiator reactivities in t
 he Cu-catalyzed atom transfer radical polymerization (Cu-ATRP).\nReference
 s:\n1. Lu\, G.\; Yang Y.\; Liu\, R. Y.\; Fang\, C.\; Lambrecht\, D. S.\; B
 uchwald\, S. L.\; Liu\, P.: J. Am. Chem. Soc.\, 2017\, 139\, 16548–16555
 .\n2. Thomas\, A. A.\; Speck\, K.\; Kevlishvili\, I.\; Lu\, Z.\; Liu\, P.\
 ; Buchwald\, S. L.: “Mechanistically Guided Design of Ligands that Signi
 ficantly Improve the Efficiency of CuH-Catalyzed Hydroamination Reactions\
 ,” J. Am. Chem. Soc. 2018\, 140\, 13976–13984.\n3. Fang\, C.\; Fantin\
 , M.\; Pan\, X.\; de Fiebre\, K.\; Coote\, M. L.\; Matyjaszewski. K.\; and
  Liu\, P.: J. Am. Chem. Soc.\, 2019\, 141\, 7486–7497.\n&nbsp\;\n\nAbout
  the Speaker:\n\nProfessor Peng Liu received his B.S. degree from Peking U
 niversity in 2003 and M.Sc. degree from the University of Guelph in 2006. 
 He completed his Ph.D. and postdoctoral studies with Professor Ken Houk at
  UCLA. He joined the faculty at the Department of Chemistry\, University o
 f Pittsburgh in September 2014 and was promoted to Associate Professor in 
 2019. He holds a joint appointment as Adjunct Associate Professor at the D
 epartment of Chemical and Petroleum Engineering\, University of Pittsburgh
 . He is currently a member of the Pitt Computational Modeling and Simulati
 on program and the Pittsburgh Quantum Institute.\nProfessor Liu’s curren
 t research focuses on the computational investigation of transition metal-
 catalyzed reactions to explore reaction mechanisms and the origins of reac
 tivity and selectivity. He has studied a large variety of catalytic transf
 ormations\, including C−C and C−H bond functionalization\, olefin func
 tionalization\, polymerization\, and functionalization of carbohydrates. I
 n the past five years\, Professor Liu’s research group has published ove
 r 70 papers in the area of computational organic chemistry\, including bot
 h collaborative and independent computational studies. His research accomp
 lishments have been recognized by a number of awards\, including the NSF C
 AREER award in 2017\, the Journal of Physical Organic Chemistry Award for 
 Early Excellence in 2018\, and the NIH Maximizing Investigators\\' Researc
 h Award (MIRA) in 2018.\nRepresentative Publications:\n1. Qi\, X.\; Kohler
 \, D. G.\; Hull\, K. L.\; Liu\, P.: “Energy Decomposition Analyses Revea
 l the Origins of Catalyst and Nucleophile Effects on Regioselectivity in N
 ucleopalladation of Alkenes\,” J. Am. Chem. Soc.\, 2019\, 141\, 11892–
 11904.\n2. Omer\, H. M.\; Liu\, P.: “Computational Study of Ni-Catalyzed
  C−H Functionalization: Factors that Control the Competition of Oxidativ
 e Addition and Radical Pathways\,” J. Am. Chem. Soc.\, 2017\, 139\, 9909
 –9920.\n3. Morales-Rivera\, C. A.\; Floreancig\, P.*\; Liu\, P.*: “Pre
 dictive Model for Oxidative C−H Bond Functionalization Reactivity with 2
 \,3-Dichloro-5\,6-dicyano-1\,4-benzoquinone (DDQ)”\, J. Am. Chem. Soc.\,
  2017\, 139\, 17935–17944.\n4. Lu\, G.\; Fang\, C.\; Xu\, T.\; Dong\, G.
 \; Liu\, P.*: “Computational Study of Rh-Catalyzed Carboacylation of Ole
 fins: Ligand-Promoted Rhodacycle Isomerization Enables Regioselective C–
 C Bond Functionalization of Benzocyclobutenones\,” J. Am. Chem. Soc.\, 2
 015\, 137\, 8274–8283. 4:00 pm
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