Synthesis, crystal structure, spectroscopic study and Hirshfeld surface analysis of [Ni(C6H8N2)3]Cl2.2(H2O) (1)

Abstract

The title compound, [Ni(C6H8N2)3]Cl2.2(H2O), was synthesized by slow evaporation method at room temperature. The structural study by X-ray diffraction indicate that this compound crystallize in the triclinic system, P-1 space group with a=10.222(2) Å, b=10.757(2) Å, c=11.441(3) Å, α=114.30(4)°, β=99.43(3)° and γ=93.01(3)°. The structure is formed by the cation [Ni(C6H8N2)3] 2+ , tow chloride anions and two molecules water of crystallization. The nickel (II) atom is coordinated to six nitrogen donors from three neutral 2-AMP ligands, adopting a slightly distorted octahedral geometry. The crystal structure is stabilized by strong hydrogen bonds of N-H…Cl, O-H…Cl, C-H…Cl and π-π interactions to obtained three-dimensional network. The newly prepared compound was characterized by XRD, Infrared, UV-Vis spectroscopy and Hirshfeld surface (3D-HS) analysis. Vibrational analysis of the compound was realized by infrared spectroscopy. The optical properties of the crystal were studied using optical absorption UVvisible spectroscopy which confirmed the semiconducting properties by revealing a direct optical band. Hirshfeld Surface projections and Fingerprint plots were elucidated the relative contribution of the H…Cl, C…H, C…C, C...N, H…O intermolecular contacts in the crystal.

Flexible Co(II)-and Ni(II)-Based Cationic 2D Metal–Organic Frameworks Based on a Charge-Neutral (O,O)-Donor Bridge

“…As shown in Figure 4b, compound 1 possesses one absorption band in the green region with λ max = 530 nm, apparently corresponding to d-d electron transitions in Co 2+ , hexa-coordinated by oxygen [80,81] and providing its pink color as a mixture of low-wavelength violet and high-wavelength red color components. Oppositely, the DRS spectrum of 2 contains an absorption band in the violet-blue region with λ max = 418 nm and a very wide weak band in the red/NIR area (λ max ≈ 776 nm), providing a green color quite typical of Ni 2+ complexes with an octahedral [82,83] oxygen environment. No bands attributed to other molecular constituents were found for both 1 and 2, as the odabco aliphatic ligand possesses negligible absorption, even in the UVB region, due to the absence of any conjugated π-system.…”