Sensing Volatile Organic Compounds by Phthalocyanines with Metal Centers: Exploring the Mechanism with Measurements and Modelling

Ab initio density functional theory calculations can be used to study the electronic structure of phthalocyanines (Pcs) with different metal centers and functional groups as well as their interaction with selected organic analytes. Optimum adsorption site of the analytes can be interpreted in terms of the charge distribution of the frontier orbitals of Pc and that the Pc reactivity correlates well with the HOMO-LUMO gap. Calculated analyte-Pc interaction energies provide useful information about the suitability of specific Pc isomers to bind specific molecules, deciding about the suitability for sensing of organic pollutants in aqueous media.