Syntheses of amide based anion receptors and investigation of their associations with anions and their molecular structures using proton NMR titration and DFT methods
Journal of Molecular Structure, ISSN: 0022-2860, Vol: 1061, Issue: 1, Page: 32-40
2014
- 3Citations
- 10Captures
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Article Description
The synthesized disubstituted isophthalamide and pyridine-2,6dicarboxamide derivatives of nine compounds were prepared. Their association constants with tetrabutylammonium fluoride (TBA·F), tetrabutylammonium chloride (TBA·Cl), tetrabutylammonium bromide (TBA·Br), tetrabutylammonium dihydrogenphosphate (TBA·H 2 PO 4 ), tetrabutylammonium hydrogensulphate (TBA·HSO 4 ) and tetrabutylammonium nitrate (TBA·NO 3 ) were obtained by 1 H NMR titration technique. The optimized structures of compounds 1 – 9 and their association with F −, Cl −, Br −, H2PO4-, HSO4- and NO3- were obtained using the B3LYP/6-31+G(d) method. The most favorable complex of compound 3 with Br − was found. The high association constants of complexes 1 – 6 with F − are expected. Associations of all receptors with anions are exothermic and spontaneous reactions. Thermodynamic properties of all associations obtained using B3LYP/6-31+G(d) method are reported.
Bibliographic Details
http://www.sciencedirect.com/science/article/pii/S0022286013010946; http://dx.doi.org/10.1016/j.molstruc.2013.12.060; http://www.scopus.com/inward/record.url?partnerID=HzOxMe3b&scp=84893126722&origin=inward; https://linkinghub.elsevier.com/retrieve/pii/S0022286013010946; https://dx.doi.org/10.1016/j.molstruc.2013.12.060
Elsevier BV
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