Adducts of Hydroxybenzenes with Explicit Acetonitrile Molecules

The hydroxybenzeneHydroxybenzenes molecules can act as hydrogen bondHydrogen bonding donors and the acetonitrileAcetonitrile molecules as hydrogen bondHydrogen bonding acceptors. Therefore, solute-solvent hydrogen bondsHydrogen bonding are the strongest solute-solvent interactionsSolute-solvent interactions for hydroxybenzenesHydroxybenzenes in acetonitrileAcetonitrile solutions. The current study considers adducts of hydroxybenzeneHydroxybenzenes molecules with explicit acetonitrileAcetonitrile molecules to investigate these interactions. The results show that acetonitrileAcetonitrile molecules can be H-bond acceptors both to free phenol OHs and to OHs engaged in intramolecular hydrogen bondsHydrogen bonding. They also highlight the preferred arrangements of acetonitrileAcetonitrile molecules around the central hydroxybenzeneHydroxybenzenes molecule, approximating the first solvation layer. Finally, they show that the acetonitrileAcetonitrile molecules tend to interact also with each other within the adduct, and this tendency influences their arrangements around the central hydroxybenzeneHydroxybenzenes molecule.