Synthesis, characterization and DFT study on two copper(II) complexes with a naphthalene-based Schiff base: Examples of stronger chelate–chelate interactions than those reported for classical π–π complexes. (1st January 2019)

• Record Type: Journal Article
• Authors: Khan, Samim; Giri, Pritam; Bauzá, Antonio; Harms, Klaus; Frontera, Antonio; Chattopadhyay, Shouvik
• Is Part Of: Polyhedron. Volume 157(2019)
• Page Start: 487
• Page End: 494
• Publication Date: 2019-01-01
• Subjects: Copper(II) -- Schiff base -- DFT calculations -- Chelate-rings -- π–π interactions; Chemistry, Inorganic -- Periodicals; Chimie inorganique -- Périodiques; Organometaalverbindingen; Anorganische chemie; 546.05
• DOI: 10.1016/j.poly.2018.09.074
• Languages: English
• ISSNs: 0277-5387

Abstract

Graphical abstract: DFT study have been employed to explore the contribution of conventional π⋯π and unconventional π(arene)–π(chelate ring) interactions in two copper(II) complexes with a naphthalene-based Schiff base. Abstract: A N, N, O donor Schiff base blocking ligand, [ HL = ( 1-(2-(morpholinoethylimino)methyl)naphthalen-2-ol) ] has been used to synthesize one end-to-end thiocyanate bridged dinuclear complex { [Cu2 (L)2 (μ1, 3 -NCS)2 ] ( 1 ) } and one end-to-end dicyanamide (dca) bridged polynuclear complex {[Cu(L)(μ1, 5 -dca)]n ( 2 )} . Both complexes have been characterized by elemental and spectral analysis. Their structures have been confirmed by single crystal X-ray diffraction studies. Copper(II) center in each complex is coordinated in an elongated square pyramidal fashion. Complex1 is a centrosymmetric dimer, whereas complex2 forms a one dimensional coordination polymer bridged by end-to-end dca bridges. The presence of an extended π-system (naphthalene-based ligand) facilitates the formation of CH∙∙∙π and π⋯π non-covalent interactions. DFT calculations have been performed to explore the contribution of conventional π⋯π and unconventional π(arene)–π(chelate ring) interactions using several computational tools.