An explicit solvent quantum chemistry study on the water environment influence on the interactions of fluoride with phenol
Abstract
The phenol complexes with fluoride in water solution were analyzed for different F⋯O separation distances ranging from 2.6 Å up to 4.0 Å with 0.2 Å intervals. The quenching molecular dynamics runs were followed by hybrid quantum mechanics–molecular mechanics (QM–MM) geometry optimization at B3LYP/6–311+G** level. The analysis of MD trajectories allowed for detailed characteristics of hydration patterns and mobility of fluoride and