Synthesis, structure, spectroscopic properties and DFT studies on some 7-hydroxy-4-methyl-8-(arylazo)-2H-1-benzopyran-2-one and their complexes with some divalent transition metal ions

Add time:08/23/2019    Source:sciencedirect.com

A novel 7-hydroxy-4-methyl-8-(p-tolylazo)-2H-1-benzopyran-2-one (coumarin) (L1) and 7-hydroxy-4-methyl-8-(p-anisylazo)-2H-1-benzopyran-2-one (coumarin) (L2) and their metal complexes with Mn(II), Co(II), Ni(II) Cu(II) and Zn(II) have been prepared and characterized by elemental analysis, infrared (IR), proton nuclear magnetic resonance (1H NMR) and mass spectra. The solid complexes have been also characterized by thermal analyses (TG and DTA), magnetic measurements, electronic transition, molar conductance; mass spectra, and electron spin resonance (ESR). The molecular orbital calculations of the complexes have been performed using the density functional theory (DFT) method and the basis sets 6-31G* and 6-311G**. The computational results revealed that the proposed geometrical structures for the investigated metal complexes suggest trigonal bipyramid for 1:1 and tetrahedral geometry for 1:2 complexes. The 1:1 complexes contain coordinated and lattice held water molecules whereas 1:2 complexes contain only lattice water molecules. The complexes behave as non-electrolytes in dimethyl formamide (DMF).

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