Hirshfeld Surface Analysis for Investigation of Intermolecular Interaction of Molecular Crystals

Abstract

Hirshfeld surface analysis has been widely used in recent years as a means to quantify and visualize various types of intermolecular interactions in molecular crystals. This review article introduces intermolecular interactions discussed with Hirshfeld surface analysis and 2D fingerprint plots. In addition, using CIF files obtained from our previous results, Hirshfeld surface analysis was newly performed, and the resulting 3DHirshfeld surfaces, 2D print plots, molecular structural features, and crystal structure relationships were described. Classification of their intermolecular interactions, statistical discussion focused on crystalline water and perspective on ligand-protein docking are also mentioned.

Selenosalicylate; a little-studied heavy-element analogue of the versatile thiosalicylate ligand

“…Hirshfeld surface (HS) analysis was carried out to quantify and visualise the various intermolecular interactions 72 in the crystal structures of 4h′ and 4k by mapping the direction and strengths of the contacts within the crystals onto Hirshfeld surfaces using the descriptor d norm . The normalised contact distance ( d norm ) is based on the distances between nearest atoms present inside ( d i ) and outside ( d e ) the surface.…”

Two and three-dimensional halogen-bonded frameworks: self-assembly influenced by crystallization solvents

“…The tools of Hirshfeld surfaces and fingerprint plots 34–36 were utilized to further explore the non-covalent interactions of the different crystallization environments, which contained the same hydrogen/halogen bonding acceptors (Fig. 5).…”