Journal
SENSORS AND ACTUATORS B-CHEMICAL
Volume 305, Issue -, Pages -Publisher
ELSEVIER SCIENCE SA
DOI: 10.1016/j.snb.2019.127311
Keywords
Double-decker porphyrins; Rare earth metals; Silver-selective electrodes; Potentiometric sensors; DFT calculations
Funding
- University of Otago
- Johan Gadolin Scholarship
- K.H. Renlund's Foundation
- MacDiarmid Institute
- Academy of Finland [295019]
- Academy of Finland (AKA) [295019, 295019] Funding Source: Academy of Finland (AKA)
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Various double-decker porphyrins accommodating rare earth elements (Sm, Tb, Y) were investigated as ionophores in potentiometric ion sensors. The studied ion-selective electrodes based on double-decker porphyrins were primarily selective to Ag+ ions. The experimentally derived selectivity coefficients were compared to theoretical predictions based on density functional theory (DFT) calculations of the metal-binding energies (Delta E) of double-decker porphyrin-metal ion complexes. Although DFT calculations were performed in vacuo, without taking into account ion-solvent and ion-membrane interactions, this computational approach showed relatively good correlation with the experimentally observed selectivity patterns of the ion-selective electrodes. Thus, DFT calculations were found to be a useful predictive tool when designing new ionophores for ion-selective electrodes.
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