Investigation of Alcohol Conformer Distribution and Hydrogen Bonding in (2,2′-Difurylmethane + n-propanol or n-butanol) Binary Mixtures Using Molecular Dynamics Simulations

Molecular dynamics simulations of 2,2′-difurylmethane (DFM)/n-propanol and DFM/n-butanol binary liquid mixture have been performed using the optimized potentials for liquids simulations all-atom. The density and excess molar volume were computed with DFM mole fraction ranging from 0 to 1. There is excellent agreement between the calculated and experimental density in the entire DFM composition range. Excess molar volume is negative and positive in the lower and higher mole fraction of DFM respectively, which is in accord with the experimental data (Mokate and Ddamba in J Solut Chem 35:1493–1503, 2006. https://doi.org/10.1007/s10953-006-9080-7). The conformer distributions for n-propanol and n-butanol in neat system and in the presence of DFM were similarly studied. It was found that in both cases there is a gradual increase in the gauche conformation population as DFM mole fraction is increased from 0 to 1. Furthermore, the correlation between the dihedral angles of n-propanol and n-butanol with the oxygen of DFM-acidic hydrogen (O_DFM–H_alc) radial distributions are investigated. The correlation is positive for trans conformation and negative for gauche conformation, which is attributed to the structural ease of hydrogen bond donation by both alcohols. Finally, the spatial distribution of DFM and n-butanol around a DFM molecule are examined. It is revealed that both molecules orient uniquely around the DFM molecule, which modifies the intermolecular interactions.