Theoretical study of the sensor design strategy for colorimetric sensor array based on density functional theory.

The technique of colorimetric sensor array (CSA) is proved to be a novel and helpful method to detect and determine the quality of food and beverages with simple, inexpensive, rapid and sensitive advantages. The limit of this technique is considered to be the sensor design. In this study, density functional theory (DFT) at B3LYP/LANL2DZ level was employed to investigate the ability of CSA sensor to bind volatile organic compounds (VOCs). The results showed that silver porphyrin (AgP) is sensitive to trimethylamine (L1), followed by propanol (L2) and N 2 , whereas O 2 and propane (L3), ethyl acetate (L4), butanone (L5), and propionaldehyde (L6) cannot be easily detected by AgP. The analysis of charge distribution indicated that the nature of AgP reacted with VOCs is the electron transfer from Ag atom to porphyrin plane. This theoretical study may be a useful guide for the design of CSA sensor to detect and determine a special analyte. [ABSTRACT FROM AUTHOR]