A combined experimental and theoretical study of an oxalato-bridged copper(II) complex: Crystal structure and Hirshfeld surface analysis of the non-covalent interactions

Amani Direm; zina Boutobba; Koray Sayın; Brahim El Bali; Mohammed Lachkar; Nourredine Benali-Cherif

doi:10.3390/ECMC2020-07402

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A combined experimental and theoretical study of an oxalato-bridged copper(II) complex: Crystal structure and Hirshfeld surface analysis of the non-covalent interactions

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²,

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Nourredine Benali-Cherif

⁶

¹ Laboratoire des Structures, Propriétés et Interactions Interatomiques LASPI2A, Département des Sciences de la Matière, Faculté des Sciences et de la Technologie, Université ‘’Abbes Laghrour’’, Khenchela 40.000, Algeria
² Laboratoire des Structures, Propriétés et Interactions Interatomiques LASPI2A. Faculté des Sciences et de la Technologie. University of ‘’Abbes Laghrour’’, Khenchela 40.000, Algeria
³ Department of Chemistry, Faculty of Science, Cumhuriyet University 58140 Sivas, Turkey
⁴ Independent scientist, ORCID : 0000-0001-6926-6286
⁵ Laboratory of Engineering of Organometallic and Molecular Materials, "LIMOM" URAC 19. Department of Chemistry. Faculty of Sciences, PO Box 1796, 30.000 Fès, Morocco
⁶ Ecole Nationale Polytechnique. Constantine, 25.000, Algeria

Published: 06 November 2020 by MDPI in 6th International Electronic Conference on Medicinal Chemistry session General: Presentations

https://doi.org/10.3390/ECMC2020-07402

Abstract:

A bipyridine-copper complex, μ-Oxalato-bis[(2,2'-bipyridine) hydrate copper(II) nitrate] : [Cu₂(Bipy)₂(H₂O)₂(C₂O₄)(NO₃)₂]with Bipy = 2,2’-bipyridine; C₂O₄^2-= oxalate, was synthesized and characterized by single-crystal X-ray diffraction and FTIR spectroscopy. The structure determination revealed that the studied complex contains centrosymmetric doubly-charged dinuclear oxalato-bridged copper(II) cations, nitrate counter-ions and water molecules. The Hirshfeld surface analysis of the complex has shown the presence of strong O-H…O and C-H…O hydrogen bonds together with non-classical weak C-H…π, π…π, π…lp/lp…π and lp …lp intermolecular interactions. Furthermore, theoretical calculations and structure optimization were carried out and their results are in agreement with the experimental geometric parameters. The NMR spectra and the MEP maps were also calculated and will be discussed in detail.

Keywords: crystal structure, hydrogen bonds, Hirshfeld surface analysis, MEP, non-covalent interactions, oxalato-bridged complexes, theoretical calculation

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