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Crystal Packing Analysis Of Picric Acid, Phthalazone And Their Cocrystal Using Hirshfeld Computational Studies

U. Likhitha, B. Narayana, B. K. Sarojini, Madan Kumar S

Volume 4, Issue 4, Page 136-138, Year 2019 | DOI: 10.5185/amp.2019.0013

Keywords:

Computational studies, cocrystal, hydrogen bonding, Hirshfeld surfaces.

Abstract: 

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. Copyright © VBRI Press.

Advanced Materials Proceedings

The official journal of the International Association of Advanced Materials (IAAM)