The Use of Hirshfeld Surface Analysis Tools to Study the Intermolecular Interactions in Single Molecule Magnets

Abstract

Intermolecular interactions have proved to play an important role in properties of SMMs such as quantum tunneling of magnetization (QTM), and they also reduce the rate of magnetic relaxation, as through the influence they have on QTM, they quicken the reverse of magnetization. In addition, they are considered as the generative cause of the exchange-biased phenomenon. Using the Hirshfeld analysis tools, all the intermolecular interactions of a molecule and its neighbors are revealed, and this leads to a systematic study of the observed interactions, which could probably be helpful in other studies, such as theoretical calculations. In addition, they could be helpful to design new systems because intermolecular interactions in SMMs have been proposed as a probable tool to monitor their properties. The observation of characteristic patterns on the Hirshfeld Surfaces (HS) decorated with different properties makes easier the recognition of possible structural pathways for the different types of interactions of a molecule with its surrounding.