Sensors for organic solvent detection in the ppm range based on dioxo[6.1.6.1]paracyclophanes—from molecular modeling to analyte recognition

Hydrophobic coatings for mass‐sensitive sensor devices, which yield a negligible water cross sensitivity, are the aim of the reported research. Molecular modeling was used to gain an understanding of the binding mechanism of some solvent molecules with a tetraazaparacyclophane containing alkyl substituents at the amino bridgeheads (CPO44VAL)— the figure shows the calculated geometry of the benzene complex of CPO44VAL. The theoretical results were then compared with the actual performance of CPO44VAL in devices. magnified image