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Molecular mechanism of the cesium and rubidium selective binding to the calix[4]arene revealed by Born–Oppenheimer molecular dynamics simulation and electron density analysis

Anna Mikhailovna Kulakova 1
Anna Mikhailovna Kulakova
, 
Mariya Grigor'evna Khrenova 1, 2
Mariya Grigor'evna Khrenova
10.1016/j.mencom.2021.03.013
Published 2021-03-03
Communication , Volume 31, Issue 2, 185-187
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Kulakova A. M., Khrenova M. G. Molecular mechanism of the cesium and rubidium selective binding to the calix[4]arene revealed by Born–Oppenheimer molecular dynamics simulation and electron density analysis // Mendeleev Communications. 2021. Vol. 31. No. 2. pp. 185-187.
GOST all authors (up to 50) Copy
Kulakova A. M., Khrenova M. G. Molecular mechanism of the cesium and rubidium selective binding to the calix[4]arene revealed by Born–Oppenheimer molecular dynamics simulation and electron density analysis // Mendeleev Communications. 2021. Vol. 31. No. 2. pp. 185-187.
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TY - JOUR
DO - 10.1016/j.mencom.2021.03.013
UR - https://mendcomm.colab.ws/publications/10.1016/j.mencom.2021.03.013
TI - Molecular mechanism of the cesium and rubidium selective binding to the calix[4]arene revealed by Born–Oppenheimer molecular dynamics simulation and electron density analysis
T2 - Mendeleev Communications
AU - Kulakova, Anna Mikhailovna
AU - Khrenova, Mariya Grigor'evna
PY - 2021
DA - 2021/03/03
PB - Mendeleev Communications
SP - 185-187
IS - 2
VL - 31
ER -
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@article{2021_Kulakova,
author = {Anna Mikhailovna Kulakova and Mariya Grigor'evna Khrenova},
title = {Molecular mechanism of the cesium and rubidium selective binding to the calix[4]arene revealed by Born–Oppenheimer molecular dynamics simulation and electron density analysis},
journal = {Mendeleev Communications},
year = {2021},
volume = {31},
publisher = {Mendeleev Communications},
month = {Mar},
url = {https://mendcomm.colab.ws/publications/10.1016/j.mencom.2021.03.013},
number = {2},
pages = {185--187},
doi = {10.1016/j.mencom.2021.03.013}
}
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Kulakova, Anna Mikhailovna, and Mariya Grigor'evna Khrenova. “Molecular mechanism of the cesium and rubidium selective binding to the calix[4]arene revealed by Born–Oppenheimer molecular dynamics simulation and electron density analysis.” Mendeleev Communications, vol. 31, no. 2, Mar. 2021, pp. 185-187. https://mendcomm.colab.ws/publications/10.1016/j.mencom.2021.03.013.

Keywords

alkali metal
Born–Oppenheimer molecular dynamics
calixarene
radiocesium extraction
Selectivity

Abstract

Born–Oppenheimer molecular dynamics simulations with PBE-D3/GTH-DZVP potentials were utilized to explore molecular mechanism of alkali metal cation binding to the calix[4]arene. The calculated standard Gibbs free energy decreased to the higher extent upon binding in case of Cs+ and Rb+ compared to Li+, Na+ and K+. The experimentally observed selectivity was attributed to the stronger coordination shells of Cs+ and Rb+ in the calixarene-bound state compared with the water-coordinated complexes as revealed by electron density analysis.

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