Events6th International Electronic Conference on Medicinal Chemistry
Event submissions
Published
with-doi10.3390/ECMC2020-07402
This submission belongs to the session C. General: Presentations of the event 6th International Electronic Conference on Medicinal Chemistry
Published date
06 Nov, 2020
Citation
Amani Direm, zina Boutobba, Koray Sayın, Brahim El Bali, Mohammed Lachkar, Nourredine Benali-Cherif, A combined experimental and theoretical study of an oxalato-bridged copper(II) complex: Crystal structure and Hirshfeld surface analysis of the non-covalent interactions, in Proceedings of 6th International Electronic Conference on Medicinal Chemistry, 1 November–30 November 2020, MDPI: Basel, Switzerland, 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

Amani Direm 1
zina Boutobba 2
Koray Sayın 3
Brahim El Bali 4
Mohammed Lachkar 5
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
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; C2O42- = 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
Oral Presentation
Direm-Presentation-ECMC6.pptx
Poster
Direm-Presentation-ECMC6.pdf
Direm-Presentation-ECMC6.pdf
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