Insights into bonding and hydrogen bond directionality in thioacetamide from the experimental charge distribution

摘要

A multipole model of the charge density distribution in thioacetamide has been obtained using high-resolution singlencrystal X-ray diffraction data. Topological analysis of the total experimental charge density ρ(r) and its Laplaciannu0002∇2nρ(r) at the bond critical points reveals fine details of intra- and intermolecular bonding features.