eng Abstract: Virgil L. Goedken and Shie-MingPeng developed cryptand. They investigated it with the help of computational chemistry (B3LYP/LANL2DZp) and its interaction with metal ions was examined.[1] It was investigated in order to gain insight into the influence of the flexibility of the chelate N-C-C-N group on the overall selectivity towards the metal ion. According to our research the most suitable cation for the cryptand is Li+, because Na+ is too large, and this was proven using DFT calculations. We were able to confirm that it is 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. [2] 2024 info:eu-repo/semantics/conferenceProceedings https://phaidrabg.bg.ac.rs/o:35371 ISBN: 978-86-7132-087-0 The ion selectivity of the cryptand: prediction of ion selectivity by quantum chemical calculations XVII$ 10th Conference of Young Chemists of Serbia Book of Abstracts startpage: 170 endpage: 170 All rights reserved Jorg, Julius Puchta, Ralph Soldatović, Tanja V. Serezlić, Majda Kolenović Van Eldik, Rudi application/pdf 578152 bytes