Katarina Leko, Vinko Nemec, Nikola Bregović and Dominik Cinčić, researchers of the Department of Chemistry, in collaboration with Lavanya Kumar, Damian Trzybiński and Mihails Arhangelskis, researchers of the University of Warsaw, have published an article titled Computational evaluation of halogen-bonded cocrystals enables prediction of their mechanochemical interconversion reactions in the prestigious journal Chemical Science (IF = 9.969).
Due to very positive evaluation by the reviewers, the work has been incorporated into the 2023 Chemical Science HOT Article Collection. According to Altmetrics, academic interest in the article is in the top 5% of the world's articles.
The article includes experimental and theoretical studies of interconversion between different halogen-bonded cocrystals. The periodic density functional theory (DFT) method has been used in order to predict the interconversion reaction energies for substitutions of halogen bond donor or acceptor molecules. A large number of cocrystals featuring two different halogen bond donors (tetrafluoro-1,4-diiodobenzene and 1,3,5-trifluoro-2,4,6-triiodobenzene) and nitrogen-containing acceptors have been used. Additionally, interconversions of halogen bond donors with select hydrogen-bond donors, different carboxylic acids, have also been studied. A comparison of calculated and experimentally determined values for cocrystal interconversion reaction enthalpies showed that the computational approach is in good agreement with the thermodynamics of the studied reactions. The obtained thermodynamic parameters have been successfully utilized in the planning and design of cocrystal synthesis, i. e. for predicting the spontaneity of interconversion reaction, and these predictions were confirmed by mechanochemical and slurry experiments.
The research was performed as a part of the research project New building blocks for the supramolecular design of complex multi-component molecular crystals based on halogen bonds (HaloBond IP-2019-04-1868) funded by the Croatian Science Foundation.
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