OPEN Repository

Welcome to OPEN - the Repository of Open Scientific Publications, run by the Interdisciplinary Centre for Mathematical and Computational Modelling, University of Warsaw, previously operating as the CeON Repository. The Repository enables Polish researchers from all fields to openly share their articles, books, conference materials, reports, doctoral theses, and other scientific texts.

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Computer-Generated, Mechanistic Networks Assist in Assigning the Outcomes of Complex Multicomponent Reactions
(American Chemical Society, 2025) Krzeszewski, Maciej; Vakuliuk, Olena; Tasior, Mariusz; Wołos, Agnieszka; Roszak, Rafał; Molga, Karol; Teimouri, Mohammad B.; Grzybowski, Bartosz A.; Gryko, Daniel T.; Institute of Organic Chemistry, Polish Academy of Sciences; Allchemy, Inc., United States; Faculty of Chemistry, Kharazmi University, Tehran, Iran; IBS Center for Algorithmic and Robotized Synthesis (CARS), Ulsan, South Korea; Department of Chemistry, UNIST, Ulsan, South Korea
The appeal of multicomponent reactions, MCRs, is that they can offer highly convergent, atom-economical access to diverse and complex molecules. Traditionally, such MCRs have been discovered “by serendipity” or “by analogy” but recently the first examples of MCRs designed by computers became known. The current work reports a situation between these extremes whereby the MCRs were initially designed by analogy to a known class but yielded unexpected results─at which point, mechanistic-network search performed by the computer was used to aid the assignment of the majority (though not all) of experimentally obtained products. The novel MCRs we report are of interest because they (i) have markedly different outcomes for substrates differing in relatively small structural detail; (ii) offer very high increase in substrate-to-product complexity; and (iii) enable access to photoactive scaffolds with potential applications as functional dyes. In a broader context, our results highlight a productive synergy between human and computer-driven analyses in synthetic chemistry.
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Automated Research Platform for Development of Triplet–Triplet Annihilation Photon Upconversion Systems
(American Chemical Society, 2025) Baronas, Paulius; Lekavičius, Justas; Majdecki, Maciej; Elholm, Jacob Lynge; Kazlauskas, Karolis; Gaweł, Przemysław; Moth-Poulsen, Kasper; Department of Chemical Engineering, Universitat Politècnica de Catalunya, Spain; Institute of Photonics and Nanotechnology, Vilnius University, Lithuania; The Institute of Materials Science of Barcelona, ICMAB-CSIC, Spain; Institute of Organic Chemistry, Polish Academy of Sciences; Catalan Institution for Research & Advanced Studies, ICREA, Spain; Department of Chemistry and Chemical Engineering, Chalmers University of Technology, Sweden
Triplet–triplet annihilation photon upconversion (TTA-UC) systems hold great promise for applications in energy, 3D printing, and photopharmacology. However, their optimization remains challenging due to the need for precise tuning of sensitizer and annihilator concentrations under oxygen-free conditions. This study presents an automated, high-throughput platform for the discovery and optimization of TTA-UC systems. Capable of performing 100 concentration scans in just two hours, the platform generates comprehensive concentration maps of critical parameters, including quantum yield, triplet energy transfer efficiency, and threshold intensity. Using this approach, we identify key loss mechanisms in both the established and novel TTA-UC systems. At high porphyrin-based sensitizer concentrations, upconversion quantum yield losses are attributed to sensitizer triplet self-quenching via aggregation and sensitizer triplet–triplet annihilation (sensitizer-TTA). Additionally, reverse triplet energy transfer (RTET) at elevated sensitizer levels increases the upconversion losses and excitation thresholds. Testing novel sensitizer–annihilator pairs confirms these loss mechanisms, highlighting opportunities for molecular design improvements. This automated platform offers a powerful tool for advancing TTA-UC research and other photochemical studies requiring low oxygen levels, intense laser excitation, and minimal material use.
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α-Selective syn-Carbotrifluoromethylthiolation of Alkynes
(American Chemical Society, 2025) Shah, Prachi; Chaładaj, Wojciech; Institute of Organic Chemistry, Polish Academy of Sciences
Trifluoromethylthiolative difunctionalization of alkynes typically proceeds in an anti-fashion delivering the SCF3 group in the β-position (anti-Markovnikov). Herein, we disclose a vicinal syn-arylation-trifluoromethylthiolation of alkynes enabling α-selective introduction of the SCF3 group (Markovnikov). The unique selectivity was achieved via a merge of Ni-catalyzed carbomagnesiation with a subsequent Cu-mediated trifluoromethylthiolation of the resulting vinyl-magnesium species. The former component of the sequential process determines both the regio- and stereoselectivity of the overall transformation.
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Synthesis, Antimicrobial Activity, and Tyrosinase Inhibition by Multifunctional 3,4-Dihydroxy-Phenyl Peptidomimetics
(MDPI, 2025) Wavhal, Deepak S.; Koszelewski, Dominik; Kowalczyk, Paweł; Brodzka, Anna; Ostaszewski, Ryszard; Fernández-García, Marta; Institute of Organic Chemistry, Polish Academy of Sciences; Department of Animal Nutrition, The Kielanowski Institute of Animal Physiology and Nutrition, Polish Academy of Sciences
The purpose of the present study was to evaluate the synergistic effect of two important pharmacophores, 3,4-dihydroxyphenyl and peptidomimetic moieties, as mushroom tyrosinase inhibitors and antimicrobial agents targeting specif