Fizer, Maksym; Fizer, Oksana; Sidey, Vasyl; Mariychuk, Ruslan; Studenyak, Yaroslav published the artcile< Experimental and theoretical study on cetylpyridinium dipicrylamide - A promising ion-exchanger for cetylpyridinium selective electrodes>, SDS of cas: 123-03-5, the main research area is exptl theor cetylpyridinium dipicrylamide ion exchanger; cetylpyridinium phthalate ion selective electrode.
The cetylpyridinium (CP) dipicrylamide (DPA) ion pair was synthesized and characterized by the FTIR and NMR (1H and 13C) spectroscopy, theor. studied and tested as ion-exchanger for cetylpyridinium selective electrodes. The mol. dynamics and further DFT optimization indicate face-to-face π-π stacking interaction between pyridinium and 2,4,6-trinitrophenyl rings. The presence of weak interactions between hydrogens of cetyl chain and oxygens of nitro groups of DPA anion was confirmed by RDG function anal. Numeric reactivity descriptors computed at the B3LYP/6-31+G(d,p) level of theory show that CP-DPA has electrophilic character and can readily react with bases. Two fabricated electrodes with the CP-DPA ion-exchanger showed near-Nernstian responses towards CP chloride in the concentration range from 1 × 10-2 to 1 × 10-5 mol/L. In the case where di-Bu phthalate was used as plasticizer, the slope is 57.2 ± 1.3 mV/decade, whereas for the case of dioctyl phthalate the slope is 61.6 ± 1.2 mV/decade.
Journal of Molecular Structure published new progress about Density functional theory, B3LYP. 123-03-5 belongs to class pyridine-derivatives, and the molecular formula is C21H38ClN, SDS of cas: 123-03-5.