o:35371 The ion selectivity of the cryptand: prediction of ion selectivity by quantum chemical calculations XVII$ en 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] 1552100 978-86-7132-087-0 2024-12-17T14:43:59.936Z 44 no 46 Julius Jorg 0009-0005-1915-184X Ralph Puchta person 0000-0003-1370-3875 Tanja V. Soldatović Državni univerzitet u Novom Pazaru person 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 578152 https://phaidrabg.bg.ac.rs/o:35371 no yes 1 70 92000004 20A01 10th Conference of Young Chemists of Serbia Book of Abstracts 170 170 2024