U. Likhitha; B. Narayana; B.K. Sarojini; Madan Kumar
Abstract
In this paper we present the investigation of crystal packing of picric acid (PA), phthalazone (PZ) and theircocrystal phthalazone-picric acid (PA-PZ) using Hirshfeld surface computational analysis. The title molecules are synthesized, crystallized and three-dimensional structures are redetermined using ...
Read More
In this paper we present the investigation of crystal packing of picric acid (PA), phthalazone (PZ) and theircocrystal phthalazone-picric acid (PA-PZ) using Hirshfeld surface computational analysis. The title molecules are synthesized, crystallized and three-dimensional structures are redetermined using XRD analysis. PA exhibit intermolecular hydrogen bonds O---H…N, O---H…O and intermolecular connection N---O...p. PZ shows N---H…O molecular interaction in it. O---H…O molecular contact has been noticed in PA-PZ. These intermolecular contacts within the crystal structure are quantified, evaluated and visualized in terms of 2D-finger print plots and Hirshfeld surfaces. In all crystal structures, O...H intercontact is common. The major contacts observed are O…H in PA and PA-PZ, H…H in PZ, respectively. In addition, electrostatic potential surface mappings are drawn on Hirshfeld surfaces for all the molecules
