Kataliza kooperatywna
Kierownik zespołu
dr hab. Adam Kubas, prof. Instytutu
Tematyka badawcza
W grupie “Kataliza kooperatywna” (CoopCat) pracujemy nad problemami związanymi z konceptem katalizy kooperatywnej. W sposób naturalny wymaga to wyjścia poza klasyczny podział na katalizę homogeniczną, heterogeniczną i enzymatyczną. Nasze unikalne podejście bazuje na synergii pomiędzy teorią a eksperymentem: dokładne metody kwantowochemiczne pozwalają na opis i przewidywanie właściwości nowych katalizatorów, które możemy badać w naszym laboratorium.
Członkowie
- Tomasz Bednarek
- dr inż. Magdalena Bonarowska
- dr Alla Dyachenko
- dr Michał Kochman
- dr Dariusz Piekarski
- James Pogrebetsky
- dr hab. Jacinto Sa, prof. IChF
- dr Aleksandra Siklitckaia
- dr Małgorzata Zienkiewicz-Machnik
- dr Farhad Izadi
Badania
Embedding techniques in heterogeneous and enzymatic catalysis High-level QM methods in catalysis – quantitative theoretical catalysis Theoretical spectroscopy Chemistry of retinoids – theory and experiment Catalyst characterization – from surface to electronic structure of active centres X-ray spectroscopy (XAS, XES)
Publikacje
2021
Kubas, A.
How the Donor/Acceptor Spin States Affect the Electronic Couplings in Molecular Charge-Transfer Processes?
Journal of Chemical Theory and Computation, https://doi.org/10.1021/acs.jctc.1c00126
Siklitskaya, A., Gacka, E., Larowska, D., Mazurkiewicz-Pawlicka, M., Malolepszy, A., Stobiński, L., Marciniak, B., Lewandowska-Andrałojć, A., & Kubas, A.
Lerf–Klinowski-type models of graphene oxide and reduced graphene oxide are robust in analyzing non-covalent functionalization with porphyrins.
Scientific Reports, https://doi.org/10.1038/s41598-021-86880-1
Uygur, M., Kuhlmann, J. H., Pérez-Aguilar, M. del C., Piekarski, D. G., & García Mancheño, O.
Metal- and Additive-free C-H Oxygenation of Alkylarenes by Visible-light Photoredox Catalysis.
Green Chemistry, https://doi.org/10.1039/D1GC00463H
Blum, E., Zhang, J., Zaluski, J., Einstein, D. E., Korshin, E. E., Kubas, A., Gruzman, A., Tochtrop, G. P., Kiser, P. D., & Palczewski, K.
Rational Alteration of Pharmacokinetics of Chiral Fluorinated and Deuterated Derivatives of Emixustat for Retinal Therapy.
Journal of Medicinal Chemistry, https://doi.org/10.1021/acs.jmedchem.1c00279
Pagacz-Kostrzewa, M., Kochman, M. A., Gul, W., & Wierzejewska, M.
Phototransformations of 2-aminonicotinic acid resolved with matrix isolation infrared spectroscopy and ab initio calculations.
Journal of Photochemistry and Photobiology A: Chemistry, https://doi.org/10.1016/j.jphotochem.2021.113187
Masternak, J., Zienkiewicz-Machnik, M., Łakomska, I., Hodorowicz, M., Kazimierczuk, K., Nosek, M., Majkowska-Młynarczyk, A., Wietrzyk, J., & Barszcz, B.
Synthesis and Structure of Novel Copper(II) Complexes with N,O- or N,N-Donors as Radical Scavengers and a Functional Model of the Active Sites in Metalloenzymes.
International Journal of Molecular Sciences, https://doi.org/10.3390/IJMS22147286
Kochman, M. A., Palczewski, K., & Kubas, A.
Theoretical Study of the Photoisomerization Mechanism of All-Trans-Retinyl Acetate.
The Journal of Physical Chemistry A, https://doi.org/10.1021/ACS.JPCA.1C05533
Kochman, M. A., Durbeej, B., & Kubas, A.
Simulation and Analysis of the Transient Absorption Spectrum of 4-(N,N-Dimethylamino)benzonitrile (DMABN) in Acetonitrile.
The Journal of Physical Chemistry A, https://doi.org/10.1021/ACS.JPCA.1C06166
Grądzka, E., Rizzi, G. A., Bonarowska, M., & Dłużewski, P.
Capacitance Properties of Chemically Prepared Carbon Nanostructure/Polyazulene Composites.
ECS Journal of Solid State Science and Technology, https://doi.org/10.1149/2162-8777/AC26D7
Rousseau, P., González-Vázquez, J., Piekarski, D. G., Kopyra, J., Domaracka, A., Alcamí, M., Adoui, L., Huber, B. A., Díaz-Tendero, S., & Martín, F.
Timing of charge migration in betaine by impact of fast atomic ions.
Science Advances, https://doi.org/10.1126/SCIADV.ABG9080
Ratajczyk, T., Mames, A., Pietrzak, M., Bernatowicz, P., Kubas, A., & Luboradzki, R. NMR Crystallography Enhanced by Quantum Chemical Calculations and Liquid State NMR for the Investigation of Se NHC Adducts. Chemistry – A European Journal, https://doi.org/10.1002/CHEM.202102800
Ziogos, O. G., Kubas, A., Futera, Z., Xie, W., Elstner, M., & Blumberger, J.
HAB79: A New Molecular Dataset for Benchmarking DFT and DFTB Electronic Couplings Against High-Level Ab-initio Calculations.
The Journal of Chemical Physics, https://doi.org/10.1063/5.0076010
2022
Jesús Fernández-Ropero, A., Zawadzki, B., Matus, K., Patkowski, W., Krawczyk, M., Lisovytskiy, D., Raróg-Pilecka, W., & Śrębowata, A.
Co Loading Adjustment for the Effective Obtention of a Sedative Drug Precursor through Efficient Continuous-Flow Chemoselective Hydrogenation of 2-Methyl-2-pentenal.
Catalysts, https://doi.org/10.3390/CATAL12010019
Grądzka, E., Breczko, J., Bonarowska, M., Wysocka-Żołopa, M., Basa, A., & Winkler, K.
Oxidized Multiwalled Carbon Nanotubes as Components and Oxidant Agents in the Formation of Multiwalled Carbon Nanotube/Polyazulene Composites.
Journal of The Electrochemical Society, https://doi.org/10.1149/1945-7111/AC5347
Lohmann, N., Milovanović, V., Piekarski, D. G., & Mancheño, O. G.
Metal-free Oxoammonium Salt-Mediated C(sp3)-H Oxidative Ugi-Azide Multicomponent Reaction.
Organic & Biomolecular Chemistry, https://doi.org/10.1039/D2OB00101B
Wagner, J., Crocomo, P. Z., Kochman, M. A., Kubas, A., Data, P., & Lindner, M.
Modular, n-Doped Concave PAHs for High-Performance OLEDs with Tunable Emission Mechanisms.
Angewandte Chemie International Edition, https://doi.org/10.1002/ANIE.202202232
Korona, K., Terlecki, M., Justyniak, I., Magott, M., Żukrowski, J., Kornowicz, A., Pinkowicz, D., Kubas, A., & Lewinski, J.
A new look at molecular and electronic structure of homoleptic diiron(II,II) complexes with N,N-bidentate ligands: Combined experimental and theoretical study.
Chemistry – A European Journal, https://doi.org/10.1002/CHEM.202200620
Bartkowski, K., Crocomo, P. Z., Kochman, M., Kumar, D., Kubas, A., Data, P., Lindner, M.,
Tandem rigidification and π-extension as a key tool for the development of a narrow linewidth yellow hyperfluorescent OLED system.
Chemical Science, https://doi.org/10.1039/D2SC03342A
Kochman, M., Gryber, T. G., Durbeej, B., & Kubas, A.
Simulation and Analysis of the Relaxation Dynamics of a Photochromic Furylfulgide.
Physical Chemistry Chemical Physics, https://doi.org/10.1039/D2CP02143A
Dyachenko, A., Ischenko, O., Diyuk, V., Goncharuk, O., Borysenko, M., Mischanchuk, O., Zakharova, T., Pryhunova, O., Sternik, D., & Lisnyak, V.
The catalytic efficiency of Fe-containing nanocomposites based on highly dispersed silica in the reaction of CO2 hydrogenation.
Research on Chemical Intermediates, https://doi.org/10.1007/s11164-022-04720-x
Lewandowska-Andralojc, A., Gacka, E., Pedzinski, T., Burdzinski, G., Lindner, A., O’Brien, J. M., Senge, M. O., Siklitskaya, A., Kubas, A., Marciniak, B., & Walkowiak-Kulikowska, J.
Understanding structure–properties relationships of porphyrin linked to graphene oxide through π–π-stacking or covalent amide bonds.
Scientific Reports, https://doi.org/10.1038/s41598-022-16931-8
Dyachenko, A. G., Ischenko, O. V., Borysenko, M. V., Gaidai, S. V., Yatsymyrskyi, A. V., Tsapyuk, G. G., Pryhunova, O. V., & Kostyrko, O. O.
Co-Fe/Al2O3 Nanocomposite Catalysts of the Process of CO2 Hydrogenation.
Theoretical and Experimental Chemistry, https://doi.org/10.1007/S11237-022-09731-8
Lalaoui, N., Abdellah, M., Materna, K. L., Xu, B., Tian, H., Thapper, A., Sa, J., Hammarström, L., & Ott, S.
Gold nanoparticle-based supramolecular approach for dye-sensitized H2-evolving photocathodes.
Dalton Transactions, https://doi.org/10.1039/D2DT02798D
Hong, J. D., Salom, D., Kochman, M. A., Kubas, A., Kiser, P. D., & Palczewski, K.
Chromophore hydrolysis and release from photoactivated rhodopsin in native membranes.
Proceedings of the National Academy of Sciences, https://doi.org/10.1073/PNAS.2213911119
Vision starts when a photon isomerizes the 11-cis-retinylidene chromophore of rhodopsin to initiate phototransduction. The all-trans-retinylidene product is hydrolyzed and all-trans-retinal released, allowing rebinding of 11-cis-retinal to regenerate rhodopsin for sustained vision. In this paper, we studied, both experimentally and theoretically, the kinetics and thermodynamics of the fundamental process of chromophore hydrolysis.
Cimoch, I., Grądzka, E., Bonarowska, M., Dłużewski, P., Rizzi, G. A., Kozłowski, M., & Winkler, K.
Formation and electrochemical properties of ternary mesoporous carbon, coordination C60Pd polymer and palladium nanoparticle composites.
Electrochimica Acta, https://doi.org/10.1016/J.ELECTACTA.2022.141741
Bericat-Vadell, R., Zou, X., Drillet, M., Corvoysier, H., Silveira, V. R., Konezny, S. J., & Sá, J.
Carrier Dynamics in Solution-Processed CuI as a P-Type Semiconductor: The Origin of Negative Photoconductivity.
The Journal of Physical Chemistry Letters, https://doi.org/10.1021/ACS.JPCLETT.2C03720
Zou, X., Vadell, R. B., Liu, Y., Mendalz, A., Drillet, M., & Sá, J.
Photophysical Study of Electron and Hole Trapping in TiO2and TiO2/Au Nanoparticles through a Selective Electron Injection.
Journal of Physical Chemistry C, https://doi.org/10.1021/ACS.JPCC.2C07021
2023
Mallamace, F., Clarizia, L., Vitiello, G., Bericat Vadell, R., Sá, J., Marotta, R., Somma, I. Di, Andreozzi, R., & Luciani, G.
Effect of Synthesis Method on Reaction Mechanism for Hydrogen Evolution over CuxOy/TiO2 Photocatalysts: A Kinetic Analysis.
International Journal of Molecular Sciences, https://doi.org/10.3390/IJMS24032004
Derkowski, W., Kumar, D., Gryber, T., Wagner, J., Morawiak, M., Kochman, M. A., Kubas, A., Data, P., & Lindner, M.
V-shaped donor–acceptor organic emitters. A new approach towards efficient TADF OLED devices.
Chemical Communications, https://doi.org/10.1039/D2CC06978D
Verma, R., Belgamwar, R., Chatterjee, P., Bericat-Vadell, R., Sa, J., & Polshettiwar, V.
Nickel-Laden Dendritic Plasmonic Colloidosomes of Black Gold: Forced Plasmon Mediated Photocatalytic CO2 Hydrogenation.
ACS Nano, https://doi.org/10.1021/ACSNANO.2C10470
Pryhunova, O., Dyachenko, A., Ischenko, O., Diuyk, V., Goncharuk, O., Olena Oranska, ·, & Bonarowska, M.
NiFe(CoFe)/silica and NiFe(CoFe)/alumina nanocomposites for the catalytic hydrogenation of CO2.
Applied Nanoscience, https://doi.org/10.1007/S13204-023-02781-X
Sarang, K., Otto, T., Gagan, S., Rudzinski, K., Schaefer, T., Brüggemann, M., Grgić, I., Kubas, A., Herrmann, H., & Szmigielski, R.
Aqueous-phase photo-oxidation of selected green leaf volatiles initiated by OH radicals: Products and atmospheric implications.
Science of The Total Environment, https://doi.org/10.1016/J.SCITOTENV.2023.162622
Silveira, V. R., Bericat-Vadell, R., & Sá, J.
Photoelectrocatalytic Conversion of Nitrates to Ammonia with Plasmon Hot Electrons.
The Journal of Physical Chemistry C, https://doi.org/10.1021/ACS.JPCC.3C00772
Ochirbat, E., Zbonikowski, R., Sulicka, A., Bończak, B., Bonarowska, M., Łoś, M., Malinowska, E., Hołyst, R., & Paczesny, J.
Heteroaggregation of virions and microplastics reduces the number of active bacteriophages in aqueous environments.
Journal of Environmental Quality, https://doi.org/10.1002/JEQ2.20459
Współpraca
Outside of IPC PAS:
- Prof. Jochen Blumberger, University College London (UCL), Department of Physics and Astronomy, London, United Kingdom
- Prof. Stefan Bräse, Karlsruhe Institute of Technology (KIT), Institute of organic Chemistry and Institute of Toxicology and Genetics, Karlsruhe, Germany Priv.-Doz.
- Dr Karin Fink, Karlsruhe Institute of Technology (KIT), Institute of Nanotechnology, Karlsruhe, Germany
- Prof. Leticia González, University of Vienna, Institut für Theoretische Chemie, Vienna, Austria
- Dr Anna Lewandowska-Adrałojć, Adam Mickiewicz University (AMU), Chemistry Dept., Poznań, Poland
- Prof. Krzysztof Palczewski, University of California, Irvine (UCI), Irvine, USA
- Dr József Pap, Hungarian Academy of Sciences Centre of Energy Research, Budapest, Hungary
Finansowanie
2019 – 2023
National Science Centre of Poland, Sonata Bis 8 Project No. UMO- 2018/30/E/ST4/00004 CoopCat: developing theoretical tools and concepts to understand cooperative effects in catalysis. PI: Adam Kubas (PLN 1 454 260, ca. EUR 342 000)
2016 – 2019
Ministry of Science and Higher Education of Poland, Fellowship for young and outstanding researchers for Adam Kubas, project number 093/STYP/11/2016 (PLN 194 000, ca. EUR 45 600)
2016 – 2018
National Science Centre of Poland, Sonata Project No. UMO- 2015/17/D/ST4/00112 Iron-sulfur clusters as natural switches: consequences of the unique iron atom coordination at a molecular level. PI: Adam Kubas (PLN 272 380, ca. EUR 64 000)