Synthesis, X-ray structure, Hirshfeld analysis, and DFT studies of a new Pd(II) complex with an anionic s-triazine NNO donor ligand
Soliman, S. M., Lasri, J., Haukka, M., Elmarghany, A., Al-Majid, A. M., El-Faham, A., & Barakat, A. (2020). Synthesis, X-ray structure, Hirshfeld analysis, and DFT studies of a new Pd(II) complex with an anionic s-triazine NNO donor ligand. Journal of Molecular Structure, 1217, Article 128463. https://doi.org/10.1016/j.molstruc.2020.128463
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A new Pd(II) complex, [Pd(Triaz)Cl], with the hydrazono-s-triazine ligand, 2,4-di-tert-butyl-6-((2-(4-morpholino-6-(phenylamino)-1,3,5-triazin-2-yl)hydrazono)methyl)phenol, was synthesized by the reaction of PdCl2 with the organic ligand (1:1) in acetone under isothermal conditions. The molecular structure of the [Pd(Triaz)Cl] complex was determined using FTIR and 1H NMR spectroscopic techniques, and single-crystal X-ray diffraction. Moreover, using Hirshfeld surface analysis, the percentages of the intermolecular interactions were determined. The obtained values were 60.6%, 11.6%, 8.1%, 3.6%, and 5.0% for the H⋯H, C⋯H, O⋯H, N⋯H, and Cl⋯H interactions, respectively. Among them, the O⋯H, C⋯H and C⋯N interactions are considered extremely important. Natural bond orbital calculations have been used to calculate the amount of electron transfer from the ligand to the metal ion and to evaluate the Pd–N, Pd–O, and Pd–Cl coordination bonding interactions.
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Additional information about fundingThe authors would like to extend their sincere appreciation to the Deanship of Scientific Research at King Saud University for providing funding to this Research group NO (RGP −257).
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