Prediction of the interaction strength of an urea‐based probe toward ions in water by means of Density Functional Theory/Polarizable Continuum Model calculations

We study numerically, by means of density functional theory (DFT) calculations complemented with an implicit solvation model, a novel chemical probe bearing urea and aromatic phenyl groups. the interaction in water latter wide variety ions relevant to quality. perform geometry minimizations using PBE0 aug-cc-pVDZ basis set, polarizable continuum model (PCM) take into account aqueous solvent. underline for first time several methodological details concerning definition binding or energy, set superposition error context models. observe two competing modes this probe: urea-enhanced, cation-π (with cations only), hydrogen bonding occurring between group anions, former being more favorable than latter. A Generalized Kohn–Sham Energy Decomposition Analysis (GKS-EDA) solvent is performed analyze nature ions–probe interactions. Magnesium sodium ions, respectively glyphosate hypochlorite are found as (resp. anions) having largest free energies probe. This such exhaustive study, investigating selectivity organic toward water, carried out DFT/PCM Computer-aided sensor design needs reliable efficient methods. Our methodology can be used general way gain valuable insight sensitivity ligands pesticides without need explicit description, but still going beyond state-of-the-art DFT vacuo approach. By predicting possible competitive interactions, understanding their nature, thus help better groups selective specific targets.