Novel olfaction sensor for detection of volatile organic compounds investigated by density functional theory

Abstract

A novel volatile organic compound (VOC) detection system based on colorimetric sensor array was developed for the quality assurance and quality control of food and beverages. Time-dependent density functional theory and density functional theory were performed on models of metalloporphyrins and their complexes. The ground state for metalloporphyrins and their complexes is obtained from the relative energies at different spin states. The changes in binding energies, excitation energies, and oscillator strength were obtained by differentiating the parameters of the metalloporphyrins before and after binding to VOCs. The above data representing the colour change profiles for VOCs were analysed for the further design of CSA sensor. The sensitive of CSA were classified into three groups by the comprehensive consideration of binding energies, excitation energies, and oscillator strength. The calculation results are consistent with other studies. This theoretical result can be used to optimise the sensor to increase the detection ability of colorimetric sensor array.