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

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Brahim El Bali
NiCl2(H2O)(C12N2H8) was synthesized in solution and its structure was studied by single-crystal X-ray diffraction. It crystallizes in the monoclinic system (S. G.: P21/n), Z = 4, with the cell parameters (A, ˚ °): a = 12.6640(5), b = 6.8322(3), c = 14.2054(5) and β = 93.569(3). The final residual factors of the refined structure model R/Rω were 0.031/0.082 for 2156 independent reflexions and 172 parameters. 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. The computational investigation was undertaken at M06–2X/6– 31G(d)(LANL2DZ) level by using Gaussian.