Microsolvation of phenol in water: structures, hydration free energy and enthalpy

In this work, we have studied the microsolvation of phenol in water. We started by identifying initial configurations phenol-water clusters using classical molecular dynamics. The are optimised at ωB97XD/aug-cc-pVDZ level theory. To understand interaction between and solvating water molecules, performed a quantum theory atoms molecules (QTAIM) analysis. results show that structures similar to those neutral clusters. QTAIM analysis shows stabilised strong OH··· O hydrogen bondings, weak CH··· OH⋯π bonding interactions. located been used calculate absolute hydration free energy enthalpy for temperatures 20 400 K. energies calculated cluster continuum solvation model. It has found explicit negligible effects on phenol. Furthermore, is be linearly varying with increasing temperature, while temperature independent. estimated slightly underestimated as compared previously reported experimental estimate.