期刊
JOURNAL OF MOLECULAR STRUCTURE
卷 1187, 期 -, 页码 77-85出版社
ELSEVIER SCIENCE BV
DOI: 10.1016/j.molstruc.2019.03.067
关键词
Aromaticity; DFT; FT-IR; Fukui function; NMR; Potentiometry
The cetylpyridinium (CP) dipicrylamide (DPA) ion pair has been synthesized and characterized by the FTIR and NMR ( H-1 and C-13) spectroscopy, theoretically studied and tested as ion-exchanger for cetylpyr-idinium selective electrodes. The molecular dynamics and further DFT optimization indicate face-to-face pi-pi 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 analysis. 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 x 10(-2) to 1 x 10(-5) mol/L. In the case where dibutyl phthalate was used as plasticizer, the slope equals 57.2 +/- 1.3 mV/decade, whereas for the case of dioctyl phthalate the slope is 61.6 +/- 1.2 mV/decade. (C) 2019 Elsevier B.V. All rights reserved.
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