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Cobalt complexes based on 2-(1H-benzimidazol-2-yl)-phenol derivatives: preparation, spectral studies, DFT calculations and catalytic behavior toward ethylene oligomerization

Abstract In this study, five novel Co(II) complexes of 2-(1H-benzimidazol-2-yl)-phenol derivatives (HLx: x = 1–5) have been synthesized and characterized. The general formula for complexes C1 and C2 is K2[Co(HL1,2)2Cl2]·H2O, for complex C3 K2[Co(HL3)2Cl2], and for complexes C4 and C5 [Co(HL4,5)2]. In all complexes, the ligands are coordinated as bidentate, via one imine nitrogen and the phenolate oxygen atoms. The structures of the compounds were characterized by FT-IR, UV–vis, 1H, 13C NMR spectroscopies, ICP and elemental analysis (C, H, and N). The purity of these compounds was ascertained by melting point (m.p.) and TLC. Geometry optimization of the studied complexes was done by Gaussian09 software at B3LYP/TZVP level of theory and satisfactory theoretical–experimental agreement was achieved for NMR and IR spectra of the compounds. Based on the combined experimental and theoretical studies, six-coordinate octahedral structures have been proposed for complexes C1–C3, while complexes C4 and C5 had distorted tetrahedral geometry. All complexes were activated with diethylaluminum chloride (Et2AlCl), cobalt(II) complexes containing bulky methyl groups in the aryl moiety show high catalytic activities (1774 kg∙mol−1(Co)∙h−1) for ethylene oligomerization. The oligomers obtained from the cobalt complexes exhibit good selectivity for linear 1-butene and 1-hexene. Results revealed that both the steric and electronic effects of ligands strongly affect the catalytic activities and the properties of the catalytic products.