Weak yet directional: supramolecular interactions of thiols unravelled by quantum crystallography.

ABSTRACT: Despite being a ubiquitous functional group with biological significance, thiols remain underexplored for their ability to form intermolecular interactions - especially in the solid state. This knowledge gap is largely due to the inadequacy of conventional X-ray crystallography in accurately locating protons involved in such weak thiol hydrogen bonds. Here, we explore weak thiol hydrogen bonds, using X-ray quantum crystallography (QCr) in a series of 31 thiol crystal structures. Neutron diffraction models on three of these structures show good agreement with the corresponding models from Hirshfeld Atom Refinement (HAR). Analyses using HAR models suggest thiol hydrogen bonds exhibit low pairwise interaction energy (∼-3 to -15 kJ mol^-1), significantly lower than that of classical

SUBMITTER: Singh A 

PROVIDER: S-EPMC12355400 | biostudies-literature | 2025 Sep

REPOSITORIES: biostudies-literature