Events6th International Electronic Conference on Medicinal Chemistry
Event submissions
Published
with-doi10.3390/ECMC2020-07512
This submission belongs to the session C. General: Presentations of the event 6th International Electronic Conference on Medicinal Chemistry
Published date
08 Nov, 2020
Citation
Amani Direm, Brahim El Bali, Mohammed Lachkar, Koray Sayin, Esra Çetiner, Michal Dusek, Towards quantitative analysis of the non-covalent interactions in a newly synthesized phenanthroline-based nickel(II) complex: A combined experimental and computational study, in Proceedings of 6th International Electronic Conference on Medicinal Chemistry, 1 November–30 November 2020, MDPI: Basel, Switzerland, doi: 10.3390/ECMC2020-07512
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Towards quantitative analysis of the non-covalent interactions in a newly synthesized phenanthroline-based nickel(II) complex: A combined experimental and computational study

Brahim El Bali 1
Amani Direm 2
Mohammed Lachkar 3
Esra Çetiner 4
Koray Sayin 4
Michal Dusek 5
1. Independent scientist, ORCID : 0000-0001-6926-6286
2. 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
3. Laboratory of Engineering of Organometallic and Molecular Materials, "LIMOM" URAC 19. Department of Chemistry. Faculty of Sciences, PO Box 1796, 30.000 Fès, Morocco
4. Department of Chemistry, Faculty of Science, Cumhuriyet University 58140 Sivas – Turkey
5. Institute of Physics of the Czech Academy of Sciences, Na Slovance 2, 182 21 Praha 8, Czech Republic
Abstract

A new phenanthroline-based nickel(ii) complex was synthesized and fully characterized by single-crystal X-ray diffraction. Its crystal structure revealed that it comprises Ni2Cl4(H2O)2(Phen)2 dimmers linked via O─H...Cl hydrogen bonds. In order to get better insights into the hydrogen bonds and the intermolecular interactions holding the molecules together, a Hirshfeld surface analysis was carried out. Besides, the structure of the studied complex was optimized at M06-2X/6-31G(d)(LANL2DZ) level. Furthermore, the molecular orbital energy diagram, the contour plots of the molecular orbitals and the molecular electrostatic potential (MEP) map were calculated and discussed.

Keywords
crystal structure
Hirshfeld surface analysis
hydrogen bonds
MEP map
Ni(II) complex
non-covalent interactions
quantum chemical calculations
Oral Presentation
El Bali-Presentation-ECMC6.pptx
Poster
El Bali-Presentation-ECMC6.pdf
El Bali-Presentation-ECMC6.pdf
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