Experimental and Computational Studies of Phenylene-Bridged Azaacenes as Affinity Materials for Sensing Using Quartz Crystal Microbalances

Phenylene-bridged, TIPS-alkynylated azaacenes are excellent materials for selective gas sorption. In this study we utilized 195 MHz high-fundamental-frequency quartz crystal microbalances (HFF-QCMs), coated with cyclic azaazenes and determined their affinity towards hazardous and narcotics related compounds such as benzene, γ butyrolactone or safrole. Computational investigations by xTB-IFF allowed better understanding of the determined unique features. Remarkable selective affinities were found towards GBL and safrole – both dangerous compounds which can be abused as precursors for narcotics. With these systematic approaches we were able to get a better insight into the selective adsorption and how to design better affinity materials.