Dynamics of an amorphous pharmacologically active compound-diazepam: A QENS study combined with molecular dynamics simulations

Abstract

The dynamics of methyl groups in crystalline and amorphous diazepam were investigated by a combination of molecular dynamics simulations and quasielastic neutron spectroscopy methods. The reorientation of the methyl group with a single correlation time was detected in crystalline diazepam. On the other hand, methyl group rotations in the amorphous sample cannot be represented by a single relaxation time and a distribution of correlation times approximated by a log-normal function is needed to explain both the simulation and neutron results. Additionally, MD simulations showed that the intermolecular part of the interactions due to the different environment around each methyl group is responsible for the distribution of correlation times observed experimentally.