eng info:eu-repo/semantics/article https://phaidrabg.bg.ac.rs/o:33591 doi:10.1080/00958972.2024.2349693 ISSN: 0095-8972 Jörg, Julius Puchta, Ralph Soldatović, Tanja Kolenović Serezlić, Majda Van Eldik, Rudi Keywords: Goedken-Peng cryptand, selective ion complexation, DFT-study Abstract: The cryptand developed by Virgil L. Goedken and Shie-Ming Peng, along with its interactions with alkaline and alkaline earth metal ions, was investigated using computational chemistry (B3LYP/LANL2DZp) to gain better insight into the influence of the flexibility of the chelating N-C-C-N group on overall selectivity toward metal ions. According to DFT calculations, the most suitable cation for the cryptand is the Li+ cation, as Na+ is too large and would prefer a longer bond between Na+ and the N-donor. Additionally, the Be2+-N bond in the Goedken-Peng cryptand is excessively long compared to the Mg2+-N-cryptate bond, which is too short. The most effective method for hosting the guest cations is for the cryptand to twist itself, and the flexibility of the chelating N-C-C-N group serves as the most effective structural motive for the Goedken-Peng cryptand to interact with the guest cation. 2024 application/pdf 1132762 bytes All rights reserved The ion selectivity of the Goedken-Peng cryptand: prediction of ion selectivity by quantum chemical calculations XVII Journal of Coordination Chemistry startpage: 1 endpage: 11