Density functional theory study of crown ether–magnesium complexes: from a solvated ion to an ion trap
Abstract
Metal ion detection rests on host–guest recognition. We propose a theoretical protocol for designing an optimal trap for a desired metal cation. A host for magnesium ions was sought for among derivatives of crown ethers 12-crown-4, 15-crown-5, and 18-crown-6. Mg–crown complexes and their hydrated counterparts with water molecules bound to the cation were optimized using density functional theory. Based on specific geometric criteria, Interacting quantum atoms analysis and density functional theory-based molecular dynamics of Mg–crown complexes immersed in water, crown ethers for optimal accommodation of Mg2+ in aqueous solution were identified. Selectivity of the chosen crowns towards Na+, K+, and Ca2+ ions is addressed.
Source:
Physical Chemistry Chemical Physics, 2023, 25, 47, 32656-32665Publisher:
- Royal Society of Chemistry
Funding / projects:
- Ministry of Science, Technological Development and Innovation of the Republic of Serbia, institutional funding - 200146 (University of Belgrade, Faculty of Physical Chemistry) (RS-MESTD-inst-2020-200146)
Collections
Institution/Community
Hemijski fakultet / Faculty of ChemistryTY - JOUR AU - Ćeranić, Katarina AU - Milovanović, Branislav AU - Petković, Milena PY - 2023 UR - http://cherry.chem.bg.ac.rs/handle/123456789/6395 AB - Metal ion detection rests on host–guest recognition. We propose a theoretical protocol for designing an optimal trap for a desired metal cation. A host for magnesium ions was sought for among derivatives of crown ethers 12-crown-4, 15-crown-5, and 18-crown-6. Mg–crown complexes and their hydrated counterparts with water molecules bound to the cation were optimized using density functional theory. Based on specific geometric criteria, Interacting quantum atoms analysis and density functional theory-based molecular dynamics of Mg–crown complexes immersed in water, crown ethers for optimal accommodation of Mg2+ in aqueous solution were identified. Selectivity of the chosen crowns towards Na+, K+, and Ca2+ ions is addressed. PB - Royal Society of Chemistry T2 - Physical Chemistry Chemical Physics T1 - Density functional theory study of crown ether–magnesium complexes: from a solvated ion to an ion trap VL - 25 IS - 47 SP - 32656 EP - 32665 DO - 10.1039/D3CP03991A ER -
@article{ author = "Ćeranić, Katarina and Milovanović, Branislav and Petković, Milena", year = "2023", abstract = "Metal ion detection rests on host–guest recognition. We propose a theoretical protocol for designing an optimal trap for a desired metal cation. A host for magnesium ions was sought for among derivatives of crown ethers 12-crown-4, 15-crown-5, and 18-crown-6. Mg–crown complexes and their hydrated counterparts with water molecules bound to the cation were optimized using density functional theory. Based on specific geometric criteria, Interacting quantum atoms analysis and density functional theory-based molecular dynamics of Mg–crown complexes immersed in water, crown ethers for optimal accommodation of Mg2+ in aqueous solution were identified. Selectivity of the chosen crowns towards Na+, K+, and Ca2+ ions is addressed.", publisher = "Royal Society of Chemistry", journal = "Physical Chemistry Chemical Physics", title = "Density functional theory study of crown ether–magnesium complexes: from a solvated ion to an ion trap", volume = "25", number = "47", pages = "32656-32665", doi = "10.1039/D3CP03991A" }
Ćeranić, K., Milovanović, B.,& Petković, M.. (2023). Density functional theory study of crown ether–magnesium complexes: from a solvated ion to an ion trap. in Physical Chemistry Chemical Physics Royal Society of Chemistry., 25(47), 32656-32665. https://doi.org/10.1039/D3CP03991A
Ćeranić K, Milovanović B, Petković M. Density functional theory study of crown ether–magnesium complexes: from a solvated ion to an ion trap. in Physical Chemistry Chemical Physics. 2023;25(47):32656-32665. doi:10.1039/D3CP03991A .
Ćeranić, Katarina, Milovanović, Branislav, Petković, Milena, "Density functional theory study of crown ether–magnesium complexes: from a solvated ion to an ion trap" in Physical Chemistry Chemical Physics, 25, no. 47 (2023):32656-32665, https://doi.org/10.1039/D3CP03991A . .