Experimental and computational studies of di-μ-chlorido-bis[chlorido(1,10-phenanthroline-K.sup.2./sup.N,N')nickel(II)] NiCl.sub.2./sub.(H.sub.2./sub.O)(C.sub.12./sub.N.sub.2./sub.H.sub.8./sub.): Crystal structure, quantitative analysis of the intermolecular interactions and electronic properties

0541692 - FZÚ 2022 RIV NL eng J - Journal Article
El Bali, B. - Lachkar, M. - Direm, A. - Cetiner, E. - Sayin, K. - Dušek, Michal
Experimental and computational studies of di-μ-chlorido-bis[chlorido(1,10-phenanthroline-K²N,N')nickel(II)] NiCl₂(H₂O)(C₁₂N₂H₈): Crystal structure, quantitative analysis of the intermolecular interactions and electronic properties.
Journal of Molecular Structure. Roč. 1227, Mar (2021), č. článku 129576. ISSN 0022-2860. E-ISSN 1872-8014
R&D Projects: GA ČR(CZ) GA18-10438S; GA MŠMT(CZ) LO1603
EU Projects: European Commission(CZ) CZ.2.16/3.1.00/24510
Institutional support: RVO:68378271
Keywords : Ni(II) complex * crystal structure * Hirshfeld surface analysis * MEP map * quantum chemical calculations
OECD category: Condensed matter physics (including formerly solid state physics, supercond.)
Impact factor: 3.841, year: 2021
Method of publishing: Limited access
https://doi.org/10.1016/j.molstruc.2020.129576

NiCl2(H2O)(C12N2H8) was synthesized in solution and its structure was studied by single-crystal X-ray diffraction. The crystal structure is described in terms of Ni2Cl4(H2O)2(Phen)2 dimmers interacting through weak intermolecular O–H...Cl Hydrogen bonds. The 2D fingerprint plots, built using the Hirshfeld surface analysis, helped analyzing and quantifying all the intermolecular contacts and revealed the main intermolecular interactions around the title complex.

Permanent Link: http://hdl.handle.net/11104/0319223