Proceedings of the 1st Nusa Tenggara International Conference on Chemistry (NITRIC 2022)

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Alkaline Earth Extraction by Derivatives of 15-Crown-5: A Theoretical Study

Authors
Maria Aloysia Cyntia Medho1, Rahmawati1, Saprizal Hadisaputra1, *
1Chemistry Education Program, Faculty of Teachers Training and Education, University of Mataram, Mataram, Indonesia
*Corresponding author. Email: rizal@unram.ac.id
Corresponding Author
Saprizal Hadisaputra
Available Online 14 April 2023.
DOI
10.2991/978-94-6463-130-2_11How to use a DOI?
Keywords
Extraction; Alkaline earth; Crown ether; theoretical study
Abstract

A theoretical study of alkaline earth extraction using a 15-crown-5 derivative has been carried out. The selectivity of the crown ether derivatives to extract alkaline earth metal cations (Be2+, Mg2+, Ca2+) is studied by Density Functional Theory (DFT). The DFT calculations use 6-31G(d) and LANL2DZ basis set at the B3LYP level of theory. The selectivity of the 15-crown-5 derivative to bind alkaline earth metal cations is assessed based on the interaction energy (ΔE) of the addition of the substituent affecting the crown ether’s selectivity. The electron donor group can increase the selectivity of the crown ether to bind the metal cations. Based on the interaction energy, charge transfer, and electron distribution in HOMO-LUMO, it can be concluded that the selectivity of the 15-crown-5 derivative to extract the metal ions increased by Be2+Mg2+ > Ca2+.

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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Volume Title
Proceedings of the 1st Nusa Tenggara International Conference on Chemistry (NITRIC 2022)
Series
Atlantis Highlights in Chemistry and Pharmaceutical Sciences
Publication Date
14 April 2023
ISBN
978-94-6463-130-2
ISSN
2590-3195
DOI
10.2991/978-94-6463-130-2_11How to use a DOI?
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.

Cite this article

risenwbib
TY  - CONF
AU  - Maria Aloysia Cyntia Medho
AU  - Rahmawati
AU  - Saprizal Hadisaputra
PY  - 2023
DA  - 2023/04/14
TI  - Alkaline Earth Extraction by Derivatives of 15-Crown-5: A Theoretical Study
BT  - Proceedings of the 1st Nusa Tenggara International Conference on Chemistry (NITRIC 2022)
PB  - Atlantis Press
SP  - 90
EP  - 96
SN  - 2590-3195
UR  - https://doi.org/10.2991/978-94-6463-130-2_11
DO  - 10.2991/978-94-6463-130-2_11
ID  - Medho2023
ER  -