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Crystal Structure and DFT Calculations of Zn(II)-NN’O Schiff Base Complex

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Abstract

The structure of the ZnII complex with NN’O-donor ligand N-(2-pyridyl)methyl-2-hydroxy-3,5-di-tert-butylbenzaldimine (1H) [Zn(C21H27N2O)2]·3CH3OH is described. The Zn (II) metallic centre presents a five-coordinate environment with a square-pyramidal distorted geometry (τ-factor 0.14). One ligand acts as tridentate and another ligand as bidentate [Zn(1-κ3N,N’,O)(1-κ2N,O)]·3CH3OH. The three methanol solvent molecules interact with the zinc complex by hydrogen-bonds (H-bonds). This structure was modelled with Density Functional Theory (DFT) calculations and a good correlation between the experimental parameters and the calculated ones was obtained.

Graphic Abstract

The X-ray diffraction single crystal structure of the Zn(II) complex with NN’O-donor pyridino-imino-phenolate ligand (1H) [Zn(1)2]·3CH3OH is described and compared with the modelled by DFT calculations.

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Acknowledgements

The authors are thankful to Ministerio de Economia y Competitividad and AEI/FEDER UE (CTQ2016-75016-R and CTQ2017-83566-P), Departament d’Economia i Coneixement (2017 SGR 1472 and 2017 SGR 629) and Xarxa d’R + D + I en Química Computacional (XRQTC). Authors would like to thank the use of Rede de Infraestruturas de Apoio á Investigación e ao Desenvolvemento Tecnolóxico, Universidade de Santiago de Compostela (RIAIDT-USC) analytical facilities.

Funding

Generalitat de Catalunya (2017 SGR 1472, 2017 SGR 629 and Xarxa d'R+D+I en Química Computacional XRQTC), the Ministerio de Economia y competitividad (AEI/FEDER UE CTQ2016-75016-R and CTQ2017-83566-P) and the Ministerio de Asuntos Exteriores (Programa de Cooperación Internacional C030686-10).

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Authors and Affiliations

  1. Department of Physical and Inorganic Chemistry, University Rovira i Virgili, Marcel·lí Domingo, 1, 43007, Tarragona, Spain

    Siham Iksi, Mar Reguero & Anna M. Masdeu-Bultó

  2. Faculté des Sciences, Université Abdelmalek Essaadi, B.P. 2121, Mhannech II, 93030, Tétouan, Maroc

    Siham Iksi, Farid El Guemmout & Ali Aghmiz

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  1. Siham Iksi
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Correspondence to Anna M. Masdeu-Bultó.

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Iksi, S., Guemmout, F.E., Reguero, M. et al. Crystal Structure and DFT Calculations of Zn(II)-NN’O Schiff Base Complex. J Chem Crystallogr 51, 432–437 (2021). https://doi.org/10.1007/s10870-020-00865-y

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  • DOI: https://doi.org/10.1007/s10870-020-00865-y

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