Molecular Polarity and the Structure of Liquid Methanol

Abstract

Abstract The structure of liquid methanol as a function of the molecular polarity has been studied by MD simulations. The results obtained by scaling the partial Coulombic charges located at the molecular interaction sites show that the polar forces leading to the hydrogen bonding phenomena also influence the relative orientation of nearest neighbor molecules and thus their local packing. It is shown that hydrogen bonding in liquid methanol contributes considerably to the X-ray structure function. The changes with polarity of the pair interaction energy distributions, the intramolecular geometry, and the vibrational frequencies are reported. The results are compared with those obtai­ned from RISM calculations.