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

  • Dades identificatives

    Identificador: imarina:8996737
    Autors:
    Iksi SGuemmout FEReguero MMasdeu-Bultó AMAghmiz A
    Resum:
    © 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.].
  • Altres:

    e-ISSN: 1572-8854
    Codi de projecte: CTQ2016-75016-R
    Paraules clau: Zinc-complexes Zinc complex Schiff base ligands Ring-opening polymerization Nn’o-donor ligand Nn ' o-donor ligand Ligands Lactide Epsilon-caprolactone Dft calculations Crystal structure Co2 Catalysts
    Data d'alta del registre: 2024-07-27
    Versió de l'article dipositat: info:eu-repo/semantics/acceptedVersion
    URL Document de llicència: https://repositori.urv.cat/ca/proteccio-de-dades/
    Referència a l'article segons font original: Journal Of Chemical Crystallography. 51 (3): 432-437
    Referència de l'ítem segons les normes APA: Iksi S; Guemmout FE; Reguero M; Masdeu-Bultó AM; Aghmiz A (2021). Crystal Structure and DFT Calculations of Zn(II)-NN’O Schiff Base Complex. Journal Of Chemical Crystallography, 51(3), 432-437. DOI: 10.1007/s10870-020-00865-y
    Acrònim: ECO2VALCAT
    Tipus de publicació: Journal Publications
    Autor segons l'article: Iksi S; Guemmout FE; Reguero M; Masdeu-Bultó AM; Aghmiz A
    Departament: Química Física i Inorgànica
    Autor/s de la URV: Aghmiz, Ali / Masdeu Bultó, Anna Maria / Reguero de la Poza, Maria del Mar
    Resum: © 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.].
    Àrees temàtiques: Spectroscopy Química Medicina ii Materiais Interdisciplinar Geociências General chemistry Farmacia Engenharias iv Engenharias ii Crystallography Condensed matter physics Ciências biológicas ii Chemistry (miscellaneous) Chemistry (all) Biotecnología Astronomia / física
    Accès a la llicència d'ús: https://creativecommons.org/licenses/by/3.0/es/
    ISSN: 1074-1542
    Adreça de correu electrònic de l'autor: ali.aghmiz@urv.cat annamaria.masdeu@urv.cat mar.reguero@urv.cat
    Identificador de l'autor: 0000-0001-7938-3902 0000-0001-9668-8265
    Enllaç font original: https://link.springer.com/article/10.1007/s10870-020-00865-y
    Programa de finançament: PROGRAMA ESTATAL DE INVESTIGACIÓN, DESARROLLO E INNOVACIÓN ORIENTADA A LOS RETOS DE LA SOCIEDAD
    DOI de l'article: 10.1007/s10870-020-00865-y
    Entitat: Universitat Rovira i Virgili
    Any de publicació de la revista: 2021
    Acció del programa de finançament: VALORIZACION EFICIENTE DE CO2 A COMBUSTIBLES Y COMPUESTOS DE ALTO VALOR AÑADIDO MEDIANTE CATALISIS HOMOGENEA Y NANO-CATALISIS
  • Paraules clau:

    Chemistry (Miscellaneous),Condensed Matter Physics,Crystallography,Spectroscopy
    Zinc-complexes
    Zinc complex
    Schiff base ligands
    Ring-opening polymerization
    Nn’o-donor ligand
    Nn ' o-donor ligand
    Ligands
    Lactide
    Epsilon-caprolactone
    Dft calculations
    Crystal structure
    Co2
    Catalysts
    Spectroscopy
    Química
    Medicina ii
    Materiais
    Interdisciplinar
    Geociências
    General chemistry
    Farmacia
    Engenharias iv
    Engenharias ii
    Crystallography
    Condensed matter physics
    Ciências biológicas ii
    Chemistry (miscellaneous)
    Chemistry (all)
    Biotecnología
    Astronomia / física
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