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
- dr inż Magdalena Bonarowska
- mgr Ilona Goszewska
- dr Michał Kochman
- dr Dariusz Piekarski
- mgr James Pogrebetsky
- dr hab. Jacinto Sa, prof. IChF
- dr Aleksandra Siklitckaia
- dr Małgorzata Zienkiewicz-Machnik
- Marcin Tomczyk – student stypendysta
- Tomasz Bednarek – student stypendysta
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
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)