Hydrogen-bond network in liquid methanol as studied by neutron Scattering, DFT calculations and molecular dynamics simulations

Neutron scattering experiments were carried out on fully deuterated liquid methanol at room temperature and atmospheric pressure. Experimental data were analyzed to drive the structure factor S-M(q), the molecular form factor F-1(q) and the intermolecular pair correlation function g(L)(r). DFT calculation using the 6-311++ G(d, p) basis set was conducted to optimize some possible methanol H-bonded clusters: one dimer, two trimers and two tetramers that may describe the intermolecular arrangement in the liquid. Natural bond orbital (NBO) and atoms-in molecules (AIM) analyses have been performed to characterize the hydrogen-bond interactions in the more probable arrays in the liquid. MD simulations are performed using KBFF and OPLS-AA rigid and flexible potentials. Theoretical results fairly agree with experimental ones and clearly highlight the strong H-bond between methyl and hydroxyl groups. (C) 2020 Elsevier B.V. All rights reserved.

Automated summary

Neutron scattering experiments and DFT calculations were used to analyze the molecular structure and hydrogen-bond interactions in fully deuterated liquid methanol, showing strong agreement between theoretical results and experimental data, highlighting the strong hydrogen bonding between methyl and hydroxyl groups in the liquid.