DFT Study of Selectivity of 12-Crown-4 Derivatives on Alkali Metal Ions

DOI

10.2991/978-94-6463-130-2_10How to use a DOI?

Keywords

density functional study; crown ether; alkali ions

Abstract

A theoretical study of alkaline earth extraction using 12-crown-4 derivative has been carried out. The capability of the crown ether derivative to extract alkaline metal cations (Li⁺, Na⁺, K⁺) is studied by Density Functional Theory (DFT) Method. The DFT calculations uses 6-311G(dp) basis set at the B3LYP level of theory. The presence of electron-withdrawing substituents lowers the binding energy, while electron donors increase the binding energy. The selectivity of the crown ether to binding cations depends on the structural match between ionic radii of the crown ether cavity. The selectivity of the 12-crown-4 derivative to extract the metal ions increased by Li⁺ > Na⁺ > K⁺.

Copyright

© 2023 The Author(s)

Open Access

Open Access This chapter is licensed under the terms of the Creative Commons Attribution-NonCommercial 4.0 International License (http://creativecommons.org/licenses/by-nc/4.0/), which permits any noncommercial use, sharing, adaptation, distribution and reproduction in any medium or format, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons license and indicate if changes were made.

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TY  - CONF
AU  - Saprizal Hadisaputra
AU  - Husnul Khotimah
AU  - Aliefman Hakim
PY  - 2023
DA  - 2023/04/14
TI  - DFT Study of Selectivity of 12-Crown-4 Derivatives on Alkali Metal Ions
BT  - Proceedings of the 1st Nusa Tenggara International Conference on Chemistry (NITRIC 2022)
PB  - Atlantis Press
SP  - 83
EP  - 89
SN  - 2590-3195
UR  - https://doi.org/10.2991/978-94-6463-130-2_10
DO  - 10.2991/978-94-6463-130-2_10
ID  - Hadisaputra2023
ER  -