Marisa C. Kozlowski
· Ponzy Lu Endowed Professor of ChemistryVerifiedUniversity of Pennsylvania · Chemistry
Active 1991–2026
About
Marisa C. Kozlowski is the Ponzy Lu Endowed Professor of Chemistry at the University of Pennsylvania. Her professional focus areas include Chemical Catalysis and Organic Chemistry. She is based in the Institute for Advanced Study of the University of Pennsylvania (IAST), with her office located at 4002 IAST and her laboratory spaces at 4010 and 4070 IAST. The information provided highlights her role and research focus within the Department of Chemistry but does not include further details about her background or specific contributions.
Research topics
- Chemistry
- Computer Science
- Organic chemistry
- Combinatorial chemistry
- Biochemistry
- Photochemistry
- Library science
Selected publications
Zenodo (CERN European Organization for Nuclear Research) · 2026-01-01
datasetOpen accessTransient carbon-centered hydroperoxyalkyl intermediates (•QOOH) in isopentane oxidation are characterized by their time- and energy-resolved unimolecular dissociation dynamics to hydroxyl (OH) and cyclic ether products. Two distinct •QOOH isomers are examined with radical sites at a primary carbon of one of the methyl groups (b-Me) or a secondary carbon (b-Et) of the ethyl group. Energy-dependent unimolecular rates are obtained from the time-dependent appearance of OH products for the two isomers and compared with statistical microcanonical rates computed using RRKM theory, including heavy atom tunneling, based on high level theoretical calculations. A benchmark-corrected approach is utilized to compute high accuracy stationary point energies, most importantly, transition state barriers, for the •QOOH_Me and •QOOH_Et isomers in isopentane oxidation building on higher level reference calculations for oxidation of ethane (C2H5O2) and propane (C3H7O2), respectively. The measured rates are compared with RRKM calculations incorporating the benchmark-corrected transition state parameters, a vibrationally adiabatic multidimensional hindered‑rotor treatment of key torsions, and quantum tunneling. Agreement between experiment and theory validates the statistical description and shows faster decay for •QOOH_Et due to its lower barrier. Both β-QOOH isomers decay almost exclusively to OH + cyclic ether products under the conditions studied.
Zenodo (CERN European Organization for Nuclear Research) · 2026-04-05
datasetOpen accessTransient carbon-centered hydroperoxyalkyl intermediates (•QOOH) in isopentane oxidation are characterized by IR action spectroscopy under jet-cooled conditions with selective detection of hydroxyl (OH) radical products. Two distinct •QOOH isomers with radical sites at a primary carbon of one of the methyl groups (b-Me) or a secondary carbon (b-Et) of the ethyl group are identified by comparison with theoretically calculated IR absorption features for multiple conformers including C-O, ethyl, and O-O torsions of the two isomers. A master-equation analysis is developed and utilized to explore the conformational cooling process and the resultant conformer population distributions of the two isomers. Most of the IR features observed, including those in the strong fundamental and first overtone OH stretch regions as well as weaker combination bands involving OH stretch with torsion or OOH bend, are in good accord with computed anharmonic frequencies for the most populated conformers of the •QOOH_Et isomer. Relatively weak IR features most evident in the fundamental and first overtone OH stretch regions are ascribed to multiple conformers of the less stable •QOOH_Me isomer, along with a weak feature that is uniquely attributed to a combination band involving asymmetric CH2 stretch and HCH bend of •QOOH_Me. The time- and energy-resolved unimolecular dynamics of the •QOOH_Et and •QOOH_Me isomers to OH radical products are reported in a companion paper.
Pyridinium Design for Deaminative Reactions of Sterically Encumbered Alkyl Amines
Organic Letters · 2026-05-24
articleCorrespondingWe introduce a new 3,5-diphenylpyridinium motif that can be readily installed on α-tertiary alkyl amines and enables effective deamination. This advance overcomes the limitation that Katritzky pyridinium salts cannot be accessed from α-tertiary alkyl amines. Use of this 3,5-diphenylpyridinium salt enables a nickel-catalyzed reductive alkylation of Michael acceptors to construct quaternary carbons with a broad range of tertiary alkyl groups. Density functional theory (DFT) calculations were used to understand the surprising reactivity difference between adamantyl and other tertiary alkyl groups.
Zenodo (CERN European Organization for Nuclear Research) · 2026-04-05
datasetOpen accessTransient carbon-centered hydroperoxyalkyl intermediates (•QOOH) in isopentane oxidation are characterized by their time- and energy-resolved unimolecular dissociation dynamics to hydroxyl (OH) and cyclic ether products. Two distinct •QOOH isomers are examined with radical sites at a primary carbon of one of the methyl groups (b-Me) or a secondary carbon (b-Et) of the ethyl group. Energy-dependent unimolecular rates are obtained from the time-dependent appearance of OH products for the two isomers and compared with statistical microcanonical rates computed using RRKM theory, including heavy atom tunneling, based on high level theoretical calculations. A benchmark-corrected approach is utilized to compute high accuracy stationary point energies, most importantly, transition state barriers, for the •QOOH_Me and •QOOH_Et isomers in isopentane oxidation building on higher level reference calculations for oxidation of ethane (C2H5O2) and propane (C3H7O2), respectively. The measured rates are compared with RRKM calculations incorporating the benchmark-corrected transition state parameters, a vibrationally adiabatic multidimensional hindered‑rotor treatment of key torsions, and quantum tunneling. Agreement between experiment and theory validates the statistical description and shows faster decay for •QOOH_Et due to its lower barrier. Both β-QOOH isomers decay almost exclusively to OH + cyclic ether products under the conditions studied.
Angewandte Chemie · 2026-03-09
articleOpen accessSenior authorABSTRACT Developing sustainable methods for C(sp 2 )─C(sp 2 ) bond formation that avoid transition‐metals and prefunctionalized substrates remains a central goal in synthetic chemistry. Phenols and N ‐heteroarenes (azines) are abundantly available, yet their cross‐coupling is hindered by mismatched redox properties and chemoselectivity issues. Herein, we report a photochemical strategy that couples phenols with heteroaryl halides under redox‐neutral conditions using an organic dye photocatalyst and base. Concurrent oxidation of the phenol component and reduction of the azine component generates complementary radicals that cross‐couple efficiently, delivering moderate to high yields (up to 91%) with high functional group tolerance. Mechanistic experiments and density functional theory (DFT) studies elucidate the radical reaction pathways, while substrate clustering, high‐throughput experimentation (HTE), and machine learning (ML) enable prediction of C–C versus S N Ar reactivity across broad chemical space.
Zenodo (CERN European Organization for Nuclear Research) · 2026-04-05
datasetOpen accessTransient carbon-centered hydroperoxyalkyl intermediates (•QOOH) in isopentane oxidation are characterized by IR action spectroscopy under jet-cooled conditions with selective detection of hydroxyl (OH) radical products. Two distinct •QOOH isomers with radical sites at a primary carbon of one of the methyl groups (b-Me) or a secondary carbon (b-Et) of the ethyl group are identified by comparison with theoretically calculated IR absorption features for multiple conformers including C-O, ethyl, and O-O torsions of the two isomers. A master-equation analysis is developed and utilized to explore the conformational cooling process and the resultant conformer population distributions of the two isomers. Most of the IR features observed, including those in the strong fundamental and first overtone OH stretch regions as well as weaker combination bands involving OH stretch with torsion or OOH bend, are in good accord with computed anharmonic frequencies for the most populated conformers of the •QOOH_Et isomer. Relatively weak IR features most evident in the fundamental and first overtone OH stretch regions are ascribed to multiple conformers of the less stable •QOOH_Me isomer, along with a weak feature that is uniquely attributed to a combination band involving asymmetric CH2 stretch and HCH bend of •QOOH_Me. The time- and energy-resolved unimolecular dynamics of the •QOOH_Et and •QOOH_Me isomers to OH radical products are reported in a companion paper.
Angewandte Chemie International Edition · 2026-03-05
articleOpen accessSenior authorCorrespondingABSTRACT Developing sustainable methods for C(sp 2 )─C(sp 2 ) bond formation that avoid transition‐metals and prefunctionalized substrates remains a central goal in synthetic chemistry. Phenols and N ‐heteroarenes (azines) are abundantly available, yet their cross‐coupling is hindered by mismatched redox properties and chemoselectivity issues. Herein, we report a photochemical strategy that couples phenols with heteroaryl halides under redox‐neutral conditions using an organic dye photocatalyst and base. Concurrent oxidation of the phenol component and reduction of the azine component generates complementary radicals that cross‐couple efficiently, delivering moderate to high yields (up to 91%) with high functional group tolerance. Mechanistic experiments and density functional theory (DFT) studies elucidate the radical reaction pathways, while substrate clustering, high‐throughput experimentation (HTE), and machine learning (ML) enable prediction of C–C versus S N Ar reactivity across broad chemical space.
Zenodo (CERN European Organization for Nuclear Research) · 2026-01-01
datasetOpen accessTransient carbon-centered hydroperoxyalkyl intermediates (•QOOH) in isopentane oxidation are characterized by their time- and energy-resolved unimolecular dissociation dynamics to hydroxyl (OH) and cyclic ether products. Two distinct •QOOH isomers are examined with radical sites at a primary carbon of one of the methyl groups (b-Me) or a secondary carbon (b-Et) of the ethyl group. Energy-dependent unimolecular rates are obtained from the time-dependent appearance of OH products for the two isomers and compared with statistical microcanonical rates computed using RRKM theory, including heavy atom tunneling, based on high level theoretical calculations. A benchmark-corrected approach is utilized to compute high accuracy stationary point energies, most importantly, transition state barriers, for the •QOOH_Me and •QOOH_Et isomers in isopentane oxidation building on higher level reference calculations for oxidation of ethane (C2H5O2) and propane (C3H7O2), respectively. The measured rates are compared with RRKM calculations incorporating the benchmark-corrected transition state parameters, a vibrationally adiabatic multidimensional hindered‑rotor treatment of key torsions, and quantum tunneling. Agreement between experiment and theory validates the statistical description and shows faster decay for •QOOH_Et due to its lower barrier. Both β-QOOH isomers decay almost exclusively to OH + cyclic ether products under the conditions studied.
Photocatalytic coupling of phenols with imines <i>via</i> polarity reversal
Organic Chemistry Frontiers · 2026-01-01
articleOpen accessSenior author-functionalization. The method exhibits good functional group tolerance for both phenol and imine substrates, including heteroaryl aldimines. This method was applied to the synthesis of pharmaceutically relevant compounds, as shown by synthesis of an NSC321578 fragment, without the need for pre-functionalization of the phenolic substrate.
Journal of the American Chemical Society · 2025-09-09 · 2 citations
articleOpen accessSenior authorCorrespondingPhenol overoxidation has severely hindered the advancement and synthetic utility of oxidative phenol coupling for over two decades, preventing the development of general catalytic methods. Electron-deficient phenols resist selective coupling due to their high oxidation potential, while monosubstituted phenols undergo uncontrolled overoxidation, making their selective transformation highly challenging. We present a strategy that harnesses in situ biphenol-boron complexation to suppress overoxidation, unlocking the selective catalytic oxidative coupling of both electron-deficient and monosubstituted phenols. This method is broadly applicable to both heterogeneous and homogeneous photocatalytic systems, each operating via distinct mechanisms. By overcoming a fundamental barrier in oxidative phenol coupling, this work not only redefines the scope of catalytic oxidative transformations but also paves the way for new advances in oxidative couplings with implications in pharmaceuticals and materials science.
Recent grants
NIH · $1.3M · 2010
Oxidative Methods for C-C and C-N Bond Formation
NSF · $450k · 2009–2013
Computation and Development of New, Enabling Synthetic Methods
NIH · $4.0M · 2019–2029
NIH · $807k · 2009
NIH · $198k · 2010
Frequent coauthors
- 36 shared
Chris H. Senanayake
- 35 shared
Carlo Ballatore
Center for Discovery
- 33 shared
Sergei Tcyrulnikov
Pfizer (United States)
- 32 shared
Nizar Haddad
Boehringer Ingelheim (United States)
- 31 shared
Jinhua J. Song
Boehringer Ingelheim (United States)
- 30 shared
Amos B. Smith
University of Pennsylvania
- 30 shared
Gang Hong
University of Pennsylvania
- 29 shared
Bo Qu
Boehringer Ingelheim (United States)
Labs
Education
- 2003
B.S., Chemistry
University of Pennsylvania
- 2008
Ph.D., Chemistry
University of California, Berkeley
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