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; Amani Direm; Mohammed Lachkar; Esra Çetiner; Koray Sayin; Michal Dusek

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

Published: 08 November 2020 by MDPI in 6th International Electronic Conference on Medicinal Chemistry session General: Presentations

https://doi.org/10.3390/ECMC2020-07512

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

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