Exploring crystal structure–physical property relationships with pressure

Abstract

From its conception, X-ray crystallography has provided a unique understanding of the structure, bonding and electronic state of materials, which, in turn, unlocks a means of examining the properties and function of crystalline systems. Using state-of-the-art single-crystal X-ray diffraction, along with UV–Vis spectroscopy and DFT calculations, Zwolenik et al. [(2024). IUCrJ, 11, 519–527] have provided a comprehensive study of the structure–optical property relationship of 1,3-diacetylpyrene with methodologies that are increasingly accessible to non-specialist laboratories.

Keywords

• intermolecular interactions
• polymorphism
• crystallization and crystal growth
• properties of solids
• hydrogen bonding
• density functional theory
• lattice energies
• molecular crystals
• structure prediction