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

Identifier:  imarina:8996737

Handle: https://hdl.handle.net/20.500.11797/imarina8996737

Authors:  Iksi, S; Guemmout, E; Reguero, M; Masdeu-Bultó, AM; Aghmiz, A

Abstract:
© 2020, Springer Science+Business Media, LLC, part of Springer Nature. 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 crystalstructure of the Zn(II) complex with NN’O-donorpyridino-imino-phenolate ligand (1H) [Zn(1)2]·3CH3OH is described and comparedwith the modelled by DFT calculations. [Figure not available: see fulltext.].