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Lithium ionophore VIII as an extraordinarily effective receptor for the strontium cation: Experimental and theoretical study

SYSNO ASEP	0427713
Document Type	J - Journal Article
R&D Document Type	Journal Article
Subsidiary J	Článek ve WOS
Title	Lithium ionophore VIII as an extraordinarily effective receptor for the strontium cation: Experimental and theoretical 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 Molecular Structure. - : Elsevier - ISSN 0022-2860 Roč. 1061, Mar 5 (2014), s. 110-113
Number of pages	4 s.
Language	eng - English
Country	NL - Netherlands
Keywords	strontium cation ; lithium ionophore VIII ; complexation ; extraction and stability constants ; DFT calculations ; structures
Subject RIV	CF - Physical ; Theoretical Chemistry
Institutional support	UOCHB-X - RVO:61388963
UT WOS	000331686500017
EID SCOPUS	84893187026
DOI	10.1016/j.molstruc.2013.12.061
Annotation	From extraction experiments and gamma-activity measurements, the extraction constant corresponding to the equilibrium Sr2+(aq) + 2A(-)(aq) + 1(nb) = 1 center dot Sr2+(nb) + 2A(-)(nb) taking place in the two-phase water-nitrobenzene system (A(-) = picrate, 1 = lithium ionophore VIII; aq = aqueous phase, nb = nitrobenzene phase) was evaluated as logK(ex) (1 center dot Sr2+, 2A(-)) = 7.8 +/- 0.1. Further, the extremely high stability constant of the 1-Sr2+ complex in nitrobenzene saturated with water was calculated for a temperature of 25 degrees C: log beta(nb) (1 center dot Sr2+) = 16.9 +/- 0.1. Finally, by using OFT calculations, the most probable structure of the cationic complex species 1.Sr2+ was derived. In the resulting complex, the "central" cation Sr' is bound by six very strong bond interactions to the corresponding six oxygen atoms of the parent ligand 1; the interaction energy of this complex was found to be -959.9 kJ/mol.
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	2015

Number of the records: 1