Study on the Property of Colorimetric Sensor Array Binding Volatile Organic Compounds using Density Functional Theory

摘要

Colorimetric Sensor Array (CSA) has been developed in the application of detection and evaluation of food quality. Theoretical study using Density Functional Theory (DFT) at B3LYP/LANL2DZ level was carried out to investigate the ability of CSA sensor binding Volatile Organic Compounds (VOCs) at molecular level. The binding energy representing the sensitivity of CSA sensor was analyzed. The ability of CSA sensor binding VOCs was classified into three groups by the comparison of binding energy. This study suggests that the theoretical calculation is useful for the optimization of CSA sensor in the further experiment.