o:33591 The ion selectivity of the Goedken-Peng cryptand: prediction of ion selectivity by quantum chemical calculations XVII en 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. Keywords: Goedken-Peng cryptand, selective ion complexation, DFT-study 1552099 10.1080/00958972.2024.2349693 1552101 0095-8972 2024-05-07T13:55:58.345Z 44 no 46 Julius Jörg 0009-0005-1915-184X Ralph Puchta person 0000-0003-1370-3875 Tanja Soldatović Državni univerzitet u Novom Pazaru person 13626983 0000-0003-3010-6503 Majda Kolenović Serezlić Državni univerzitet u Novom Pazaru person 0000-0002-6451-1980 Rudi Van Eldik person 0000-0003-4271-0118 application/pdf 1132762 https://phaidrabg.bg.ac.rs/o:33591 no yes 1 70 92000001 20A01 Journal of Coordination Chemistry 1 11 2024