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Cu(II) Complex of a Schiff Base Derived from Pyridoxal: Synthesis, Experimental Characterization, DFT Studies, and Aim Analysis

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Abstract

A Cu(II) complex of the N,N′-dipyridoxyl(1,2-diaminobenzene) [=H2L] Schiff base is newly synthesized. The complex is characterized experimentally and theoretically. The density functional theory methods are employed to calculate the optimized geometry along with the natural bond orbital analysis and the vibrational frequency analysis of the complex. The computed IR frequencies are in agreement with the experimental one, confirming the validity of the proposed geometry for the complex. In the optimized geometry of the octahedral complex, dianionic L2– acts as a tetradentate ligand. Two azomethine nitrogen atoms and two phenolate oxygen atoms of the L2– ligand occupy four square positions of the complex. Also, two methanol ligands are perpendicular to the square plane. The large energy gap between the frontier orbitals demonstrates the stability of the complex. The properties of the Cu–N and Cu–O bonds are investigated by the Atoms In Molecules analysis, too.

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Authors and Affiliations

  1. Department of Chemistry, Mashhad Branch, Islamic Azad University, Mashhad, Iran

    N. Samini, S. A. Beyramabadi & F. F. Bamoharram

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  1. N. Samini
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  2. S. A. Beyramabadi
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  3. F. F. Bamoharram
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Correspondence to S. A. Beyramabadi.

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The authors declare that they have no conflict of interests.

Russian Text © The Author(s), 2019, published in Zhurnal Strukturnoi Khimii, 2019, Vol. 60, No. 8, pp. 1311–1320.

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Samini, N., Beyramabadi, S.A. & Bamoharram, F.F. Cu(II) Complex of a Schiff Base Derived from Pyridoxal: Synthesis, Experimental Characterization, DFT Studies, and Aim Analysis. J Struct Chem 60, 1256–1266 (2019). https://doi.org/10.1134/S0022476619080067

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