A half-salamo-based pyridine-containing ligand and its novel NiII complexes including different auxiliary ligands: syntheses, structures, fluorescence properties, DFT calculations and Hirshfeld surface analysis

Three novel multinuclear NiII complexes, namely, bis{ μ -2-methoxy-6-[8-(pyridin-2-yl)-3,6-dioxa-2,7-diazaocta-1,7-dien-1-yl]phenolato}bis[thiocyanatonickel(II)], [Ni2(L)2(NCS)2], 1, bis{ μ -2-methoxy-6-[8-(pyridin-2-yl)-3,6-dioxa-2,7-diazaocta-1,7-dien-1-yl]phenolato}bis[azidonickel(II)], [Ni2(L)2(N3)2], 2, and catena-poly[[{2-methoxy-6-[8-(pyridin-2-yl)-3,6-dioxa-2,7-diazaocta-1,7-dien-1-yl]phenolato}nickel(II)]- μ -dicyanamidato], [Ni(L)(dca)]n, 3 {dca is dicyanamide, C2N3, and HL is 2-methoxy-6-[8-(pyridin-2-yl)-3,6-dioxa-2,7-diazaocta-1,7-dien-1-yl]phenol, C16H17N3O4}, with a half-salamo-based pyridine-containing HL ligand have been synthesized and characterized by FT – IR, UV – Vis absorption spectroscopy, X-ray crystallography, Hirshfeld surface analysis and density functional theory (DFT) calculations. The central NiII ions in complexes 1 – 3 are hosted in the half-salamo-based N3O-donor cavity of the organic ligand. Complex 1 is a centrosymmetric dimer and two [Ni(L)(NCS)] units form a centrosymmetric dimeric structure, which is bridged by two phenolate O atoms. The two N atoms at the axial ends are provided by two NCS − ligands. In complex 1, each NiII ion has a six-coordinated octahedral geometry. Complex 2 is similar to 1, but they differ in that the auxiliary NCS − ligand is replaced by N3 − . However, complex 3 is a one-dimensional coordination polymer constructed from [Ni(L)(dca)] units, which are connected by the auxiliary bidentate dca ligand v...

Source: Acta Crystallographica Section B - January 28, 2021 Category: Chemistry Authors: Feng, T. Li, L.-L. Li, Y.-J. Dong, W.-K. Tags: half-salamo-based ligand auxiliary ligand nickel one-dimensional coordination polymer crystal structure theoretical calculations DFT research papers Source Type: research