Computational evaluation of halogen-bonded cocrystals enables prediction of their mechanochemical interconversion reactions

Autor: Lavanya Kumar, Katarina Leko, Vinko Nemec, Damian Trzybiński, Nikola Bregović, Dominik Cinčić, Mihails Arhangelskis

Publikováno v: Chemical Science. 14:3140-3146

Periodic density-functional theory (DFT) calculations and dissolution calorimetry measurements were used to predict the thermodynamic stability and the likelihood of interconversion between a series of halogen-bonded cocrystals.

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::ca7699310295f08cfdf4df8a188bc581
https://doi.org/10.1039/d2sc06770f

Utilization of a kinetic isotope effect to decrease decomposition of ceftriaxone in a mixture of D2O/H2O

Autor: Ivona Jasprica, Petar Horvat, Katarina Zrnc, Karl J. Bonney, Vidar Bjornstad, Lucija Hok, Robert Vianello, Nikola Bregović, Josip Požar, Katarina Leko, Vladislav Tomišić, Ernest Meštrović

Publikováno v: European Journal of Pharmaceutical Sciences. 187:106461

The labile β-lactam ring of penicillins and other β-lactam antibiotics is characterized by its pronounced susceptibility to various nucleophiles, acid-base reagents, oxidizing agents or even solvents like water and alcohol. However, the major pathw

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::fb84caf605c46c0e0607a9cbb666cbe7
https://doi.org/10.1016/j.ejps.2023.106461

Anion binding by receptors containing NH donating groups - What do anions prefer?

Autor: Dajana Barišić, Filip Lešić, Martina Tireli Vlašić, Krunoslav Užarević, Nikola Bregović, Vladislav Tomišić

Understanding the interplay between host structure and its ion-binding ability is one of the fundamental tasks in host-guest chemistry, as this allows prediction of their behaviour as supramolecular receptors. We tackled this issue in the present wor

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::b059833ad8ccbf82eb5b7b959ced4a80
https://doi.org/10.1016/j.tet.2022.132875

Binuclear Pd(I)–Pd(I) Catalysis Assisted by Iodide Ligands for Selective Hydroformylation of Alkenes and Alkynes

Autor: Paweł Dydio, Nikola Bregović, Sebastian Torker, Michel Sigrist, Yang Zhang

Publikováno v: Journal of the American Chemical Society
Journal of the American Chemical Society, 2020, 142 (42), pp.18251-18265. ⟨10.1021/jacs.0c09254⟩
Journal of the American Chemical Society, American Chemical Society, 2020, 142 (42), pp.18251-18265. ⟨10.1021/jacs.0c09254⟩

Since its discovery in 1938, hydroformylation has been thoroughly investigated and broadly applied in industry (>107 metric ton yearly). However, the ability to precisely control its regioselectivity with well-established Rh- or Co-catalysts has thus

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::4188cb51419660e5b2cf83966527275c
https://hal.science/hal-03282251

Acid-Base Properties of Phosphoric and Acetic Acid in Aprotic Organic Solvents – a Complete Thermodynamic Characterisation

Autor: Dajana Barišić, Vladislav Tomišić, Nikola Bregović

Knowledge regarding the acid-base behaviour in non-aqueous media has remained relatively scarce in spite of its importance for many aspects of chemistry. The research presented in this work fills some of particularly important gaps in the correspondi

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::c336109d9b7651be884d27b15a2f50d5
https://doi.org/10.1016/j.aca.2018.09.026