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Complexation of the cesium cation with lithium ionophore VIII: extraction and DFT study

SYSNO ASEP	0421967
Document Type	J - Journal Article
R&D Document Type	Journal Article
Subsidiary J	Článek ve WOS
Title	Complexation of the cesium cation with lithium ionophore VIII: extraction and DFT study
Author(s)	Makrlík, E. (CZ) Novák, Vít (UOCHB-X)_RID Vaňura, P. (CZ) Bouř, Petr (UOCHB-X)_{RID, ORCID}
Number of authors	4
Source Title	Journal of Radioanalytical and Nuclear Chemistry. - : Springer - ISSN 0236-5731 Roč. 298, č. 3 (2013), s. 2065-2068
Number of pages	4 s.
Language	eng - English
Country	HU - Hungary
Keywords	cesium cation ; lithium ionophore VIII ; complexation ; extraction and stability constants ; water-nitrobenzene system ; DFT calculations ; structures
Subject RIV	CB - Analytical Chemistry, Separation
Institutional support	UOCHB-X - RVO:61388963
UT WOS	000327248400075
EID SCOPUS	84890310908
DOI	10.1007/s10967-013-2686-5
Annotation	From extraction experiments and gamma-activity measurements, the extraction constant corresponding to the equilibrium Cs+(aq) + 1 center dot Na (+) (nb) = 1 center dot Cs+(nb) + Na+(aq) taking place in the two-phase water-nitrobenzene system (1 = lithium ionophore VIII; aq = aqueous phase, nb = nitrobenzene phase) was evaluated as log K (ex) (Cs+, 1 center dot Na+) = -0.5 +/- A 0.1. Further, the stability constant of the 1 center dot Cs+ complex in nitrobenzene saturated with water was calculated for a temperature of 25 A degrees C: log beta (nb) (1 center dot Cs+) = 4.8 +/- A 0.2. Finally, by using quantum mechanical DFT calculations, the most probable structure of the cationic complex species 1 center dot Cs+ was derived. In the resulting complex, the "central" cation Cs+ is bound by six bond interactions to the corresponding six oxygen atoms of the parent ligand 1.
Workplace	Institute of Organic Chemistry and Biochemistry
Contact	asep@uochb.cas.cz ; Kateřina Šperková, Tel.: 232 002 584 ; Viktorie Chládková, Tel.: 232 002 434
Year of Publishing	2014

Number of the records: 1