Fluoride ion‐induced gas sensor based on the dipyrromethene boron difluoride derivative: A theoretical investigation

Abstract

AbstractIn this study, density functional theory (DFT) studies were performed to evaluate the response of the BODIPY derivative (BNDP−) as a gas sensor toward CO2, COS, SO2, SO3, H2S, and NH3. The sensing ability of the BNDP− interacting with the gases was described in terms of geometric, electronic, and optical properties. Results showed that the strong interactions between BNDP− and the gases were ascribed to the short linkage distance and the large variation of geometries. The AIM analysis was used to shed light on the sensor mechanisms of the BNDP− toward the gases. The spectroscopic properties, UV‐vis absorption and fluorescence emission spectra, revealed the behavior of the interaction of BNDP− with these gases. These parameters, including the compositions of the frontier molecular orbitals and the values of orbital energy gaps, indicated that the BNDP− had good sensitivity toward CO2, COS, SO2, and SO3.