Study of the Interaction of Colorimetric Sensor Array and Volatile Organic Compounds Based on Density Functional Theory

Abstract

Colorimetric sensor array (CSA) is proved to be a low-cost, simple and sensitive method for the detection and identification of volatile organic compounds (VOCs) from food or beverage. The common strategy for sensor design is relied on experiment and experience that require so much money and time and limit the application of CSA method in the food and beverage industry. In this study, theoretical method named density functional theory (DFT) had been carried out to investigate the ability of CSA senor to bind VOCs. The energy change profile for each model was obtained by subtracting the energies of the CSA sensor before and after binding with VOCs. The result reflects that Manganese porphyrin (MnP) avoids the common interference of oxygen (O2) from the environment and is sensitive to the VOCs called trimethylamine (L1), propanol (L2), propane (L3), ethyl acetate (L4), butanone (L5), and propionaldehyde (L6) and the similar VOCs. This study suggests that MnP is an important and useful dye in the CSA sensor for its application in the food and beverage industry.