Document Type : Research Article


1 Department of Industrial Chemistry, Mangalore University, Mangalagangothri 574 199, India

2 Department of Studies in Chemistry, Mangalore University, Mangalagangothri 574 199, India

3 1Department of Industrial Chemistry, Mangalore University, Mangalagangothri 574 199, India

4 3PURSE Lab, Mangalore University, Mangalagangothri 574 199, India


In this paper we present the investigation of crystal packing of picric acid (PA), phthalazone (PZ) and their
cocrystal 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


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