Exploring coordination behaviors, structural characterizations and theoretical calculations of structurally different Cu(II), Co(II) and Ni(II) emissive complexes constructed from a salamo-based ligand and 4,4′-bipy

• Published in: Inorganica Chimica Acta Vol. 518; p. 120247
• Main Authors: Wang, Ji-Fa, Li, Ruo-Yu, Li, Peng, Dong, Wen-Kui
• Format: Journal Article
• Language: English
• Published: Amsterdam Elsevier B.V 01.04.2021; Elsevier Science Ltd
• Subjects: Configuration management; Coordination compounds; Copper; Crystal structure; DFT conclusion; Dimers; Energy levels; Hirshfeld surface analysis; Ligands; Mathematical analysis; Molecular orbitals; Molecular structure; Nickel; One-dimensional polymer; Quadrilaterals; Salamo-based complex; Stability analysis; DFT conclusion; Hirshfeld surface analysis; Salamo-based complex; One-dimensional polymer; Crystal structure
• ISSN: 0020-1693; 1873-3255
• DOI: 10.1016/j.ica.2021.120247

Three structurally different Cu(II), Co(II) and Ni(II) complexes constructed from a new single salamo-like ligand H2L and ancillary ligand 4,4′-bipy were synthesized and structurally characterized. [Display omitted] •A new single salamo-like ligand H2L has been designed and synthesized.•The obtained three Cu(II), Co(II) and Ni(II) complexes possess different structures.•Theoretical calculations (Hirshfeld surfaces and DFT) and fluorescence properties of the three complexes are investigated. A new salamo-based ligand H2L was designed and synthesized, and its structurally different Cu(II), Co(II) and Ni(II) complexes based on ancillary ligand 4,4′-bipy were obtained. The Cu(II) complex has a mononuclear structure with the molecular formula of [Cu(L)], while the Cu(II) ion adopts a twisted four-coordinate quadrilateral geometric configuration. One dimensional chain-like supramolecular structure is formed by intermolecular interactions. In the Co(II) complex, there is a dimer structure and the molecular formula is [Co2(L)2(4,4′-bipy)]. The Co(II) ions possess five-coordinated trigonometric bipyramid geometric configurations. A two-dimensional layered supramolecular structure is formed by intermolecular interactions. The Ni(II) complex has a one-dimensional polymer structure and its molecular formula is [Ni(L)(4,4′-bipy)]n·nEtOH·nAce. The Ni(II) ions have six-coordinated octahedron geometric configurations. Through the intermolecular interactions, a three-dimensional supramolecular structure is formed. The ligand H2L and its three complexes were studied in detail by IR, UV–Vis and emissive spectra. The short-range interactions in the Cu(II), Co(II) and Ni(II) complexes were calculated by Hirshfeld surfaces analyses. The molecular orbital energy levels and molecular stability were analyzed by DFT calculations.