Predicting spectral characteristics and reactivity of receptor molecules that perform reversible chemical reactions with analyte molecules

Trifluoroacetylbenzene-based receptor molecules have been evaluated with respect to their absorbance characteristics and chemical sensitivity both via experiments in polymer sensor layers as well as via quantum chemical calculations. Such receptor molecules are used for sensing alcohols in the gas phase, measuring carbonate using ion-selective electrodes or detecting amines in liquid crystal sensor films. The experimental and calculated results have been compared and shown that in the case of UV absorbing receptor molecules, good correlation in terms of absorbance maxima and sensitivity is observed. In the case of structurally more complex azobenzene- and stilbene-based receptors, some correlation in terms of spectroscopic properties is observed while to predict sensitivity towards humidity and aqueous amines failed.