Noncovalent bonding assessment by pair distribution function

Abstract

Noncovalent interactions are essential in the formation and properties of a diverse range of materials. However, reliably identifying noncovalent interactions remains challenging using conventional methods such as X-ray diffraction, especially in nanocrystalline, poorly crystalline or amorphous materials which lack long-range lattice periodicity. Here, we demonstrate the accurate determination of deviations in the local structure and tilting of aromatic rings during the temperature-induced first order structural transition in the 1 : 1 adduct of 4,4′-bipyridinium squarate (BIPY:SQA) from the low temperature form HAZFAP01 to high temperature HAZFAP07 by X-ray pair distribution function. This work demonstrates how pair distribution function analyses can improve our understanding of local structural deviations resulting from noncovalent bonds and guide the development of novel functional materials.