Crystal structure and Hirshfeld surface analysis of bis(4-chloroacetylphenyl)selenide determined by (XRD) and compared with (DFT). (2022)

• Record Type: Journal Article
• Authors: Bouraoui, Hazem; Benbelgacem, Khalfallah; Brihi, Ouarda; Medjani, Meriem; Benmilat, Ahmed; Boudjada, Ali
• Is Part Of: Materials today. Volume 49:Part 4(2022)
• Page Start: A1
• Page End: A5
• Publication Date: 2022
• Subjects: XRD -- Hirshfeld surface analysis -- DFT; Materials science -- Congresses -- Periodicals; 620.1
• DOI: 10.1016/j.matpr.2021.12.541
• Languages: English
• ISSNs: 2214-7853

Abstract

Abstract: The crystal structure of bis(4-chloroacetylphenyl)selenide was solved by the direct methods; the refinements of the structural factors were carried out by least squares refinements and covered 190 parameters. The compound crystallizes into Triclinic system with space group P-1 symmetry and Z = 2. At 293 K, the crystal structure parameters are a = 7.9664(7) Å, b = 9.2804(10) Å, c = 10.9045(12) Å at each layer, the shortest intermolecular distances are as follows: 3.478 Å for Se…O, 2.40 Å for H…O and 3.284 Å for Car…O. The minimum contact distance observed H…O is 2.40 Å is responsible for the cohesion of the crystal at the level of the layers stacked along the axis b. Additional insight into the intermolecular interactions was obtained from an analysis of the Hirshfeld surface and the two-dimensional fingerprint plots. The program CrystalExplorer was used to generate Hirshfeld surfaces mapped over dnorm and de for the title compound. In parallel with this study, a theoretical calculation of molecular conformation from the density functional theory (DFT). The geometry of bis(4-chloroacetylphenyl)selenide was fully optimized with the Gaussian03 program in the case of isolated molecule, led to results of Optimization very close to the experiment. The Hirshfeld surface analysis suggests that the most significant contributions to the crystal packing are by Cl…H/H…Cl contacts (26.6%).