34069-88-0Relevant academic research and scientific papers
Experimental and theoretical study on the complexation of the strontium cation with nonactin
Makrlík, Emanuel,Toman, Petr,Vaňura, Petr
, p. 155 - 158 (2013)
From extraction experiments and γ-activity measurements, the extraction constant corresponding to the equilibrium Sr2+(aq)+2A -(aq)+1(nb)?1·Sr2+(nb)+2A-(nb) taking place in the two-phase water-nitrobenzene system (A- = picrate, 1 = nonactin; aq = aqueous phase, nb = nitrobenzene phase) was evaluated as log Kex(1·Sr2+, 2A-) = -2.0 ± 0.1. Further, the stability constant of the 1·Sr2+ complex in nitrobenzene saturated with water was calculated for a temperature of 25 °C: log βnb (1·Sr2+) = 7.1 ± 0.1. Finally, by using DFT calculations, the most probable structure of the cationic complex species 1·Sr2+ was derived. In the resulting complex having S4 symmetry, the central cation Sr 2+ is bound by eight relatively strong bond interactions to eight oxygen atoms of the parent nonactin ligand 1.
Synthesis, binding properties and theoretical studies of p-tert-butylhexahomotrioxacalix[3]arene tri(adamantyl)ketone with alkali, alkaline earth, transition, heavy metal and lanthanide cations
Marcos, Paula M.,Ascenso, José R.,Segurado, Manuel A.P.,Bernardino, Raul J.,Cragg, Peter J.
experimental part, p. 496 - 503 (2009/04/07)
p-tert-Butylhexahomotrioxacalix[3]arene tri(adamantyl)ketone (1b) was synthesized for the first time. Compound 1b was obtained in a cone conformation in solution at room temperature, as established by NMR spectroscopy (1H and 13C). The binding properties of ligand 1b for alkali, alkaline earth, transition, heavy metal and lanthanide cations have been assessed by phase transfer and proton NMR titration experiments. Molecular mechanics and ab initio techniques were also employed to complement the NMR data. The results are compared to those obtained with other closely related homooxacalixarene derivatives. Although triketone 1b is a weak extractant, it shows a strong peak selectivity for Na+ and also some preference for Ag+. Proton NMR titrations indicate the formation of 1:1 complexes between 1b and the cations studied, and also that they should be located inside the cavity defined by the phenoxy and carbonyl oxygen atoms. Although the molecular mechanics results show little correlation with the NMR data, a good agreement was obtained with the ab initio models.
