TY  - 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 . .