Mendeleev Communications, volume 31, issue 2, pages 185-187
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
Kulakova Anna M
1
,
Khrenova Maria G.
2, 3
Publication type: Journal Article
Publication date: 2021-03-31
Journal:
Mendeleev Communications
Quartile SCImago
Q3
Quartile WOS
Q3
Impact factor: 1.9
ISSN: 09599436, 1364551X
General Chemistry
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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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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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://doi.org/10.1016%2Fj.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 M
AU - Khrenova, Maria G.
PY - 2021
DA - 2021/03/31 00:00:00
PB - Elsevier
SP - 185-187
IS - 2
VL - 31
SN - 0959-9436
SN - 1364-551X
ER -
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@article{2021_Kulakova,
author = {Anna M Kulakova and Maria G. 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 = {Elsevier},
month = {mar},
url = {https://doi.org/10.1016%2Fj.mencom.2021.03.013},
number = {2},
pages = {185--187},
doi = {10.1016/j.mencom.2021.03.013}
}
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Kulakova, Anna M., et al. “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://doi.org/10.1016%2Fj.mencom.2021.03.013.
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