Theoretical study of extrinsic fluorescence probe reacting with volatile organic compounds

A novel sensor-based method named extrinsic fluorescence probe (EFP) has been developed to detect and evaluate food quality and food security with low-cost, sensitive, rapid and simple advantages. Theoretical study using density functional theory (DFT) at B3LYP/LANL2DZ level was carried out to investigate the ability of EFP sensor binding VOCs. SnP is selected to represent EFP sensor because of its importance in EFP system. The binding energies relating to the process of SnP reacting with VOCs were obtained by subtracting the before-reaction energy from the after-reaction energy for each model. The binding energies for all models were classified into three groups that will be helpful in the further sensor design to detect and evaluate food quality and food security. Furthermore, this study also suggests that the theoretical study is useful for the optimization of similar EFP sensor.