Author, as appears in the article.: Iksi S; Guemmout FE; Reguero M; Masdeu-Bultó AM; Aghmiz A
Department: Química Física i Inorgànica
e-ISSN: 1572-8854
URV's Author/s: Aghmiz, Ali / Masdeu Bultó, Anna Maria / Reguero de la Poza, Maria del Mar
Project code: CTQ2016-75016-R
Keywords: 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
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.].
Thematic Areas: 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
licence for use: https://creativecommons.org/licenses/by/3.0/es/
ISSN: 1074-1542
Author's mail: ali.aghmiz@urv.cat annamaria.masdeu@urv.cat mar.reguero@urv.cat
Author identifier: 0000-0001-7938-3902 0000-0001-9668-8265
Record's date: 2024-07-27
Papper version: info:eu-repo/semantics/acceptedVersion
Funding program: PROGRAMA ESTATAL DE INVESTIGACIÓN, DESARROLLO E INNOVACIÓN ORIENTADA A LOS RETOS DE LA SOCIEDAD
Licence document URL: https://repositori.urv.cat/ca/proteccio-de-dades/
Papper original source: Journal Of Chemical Crystallography. 51 (3): 432-437
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
Acronym: ECO2VALCAT
Entity: Universitat Rovira i Virgili
Journal publication year: 2021
Funding program action: VALORIZACION EFICIENTE DE CO2 A COMBUSTIBLES Y COMPUESTOS DE ALTO VALOR AÑADIDO MEDIANTE CATALISIS HOMOGENEA Y NANO-CATALISIS
Publication Type: Journal Publications
Repositori URV