Theoretical studies on ion-selective sensors

Abstract

Separate theoretical studies were performed to determine the viability of selected systems as possible sensors for metal cations, halides and the biologically important nitrates. For cation sensing,a possible ion-specific infra-red cation sensor model was proposed which utilizes the interaction between the C=O functional group and the captive metal cation to induce a shift in the C=O stretching frequency upon binding. In the instance of the anions,the series of proposed anion sensors binds halides through hydrogen bonding and while the inclusion of phenolic OHs onto the chromophore does not help to improve the binding process; its value is manifested in the influence on the UV-Vis absorption spectrum. Upon binding to halides, all proposed sensors showed a red shift for the delocalized I?-I?* charge transfer transition.