Author, as appears in the article.: Gonzalez-Fabra, Joan; Bandeira, Nuno A. G.; Velasco, Veronica; Barrios, Leoni A.; Aguila, David; Teat, Simon J.; Roubeau, Olivier; Bo, Carles; Aromi, Guillem;
Department: Química Física i Inorgànica
URV's Author/s: Bo Jané, Carles
Keywords: Supramolecular chemistry Strategies Recognition Química supramolecular Luminescence Ln(iii) Lanthanides Ions Heterometallic lanthanide complexes Functional molecules Dft calculations Design Density functional calculations Coordination chemistry Contraction Behavior Approximation lanthanides functional molecules density functional calculations coordination chemistry
Abstract: The solid-state and solution configurations of the heterodimetallic complexes (Hpy)[LaEr(HL)3(NO3)(py)(H2O)] (1), (Hpy)[CeEr(HL)3(NO3)(py)(H2O)] (2), (Hpy)[CeGd(HL)3(NO3)(py)(H2O)] (3), (Hpy)[PrSm(HL)3(NO3)(py)(H2O)] (4), and (Hpy)2[LaYb(HL)3(NO3)(H2O)](NO3) (5), in which H3L is 6-(3-oxo-3-(2-hydroxyphenyl)propionyl)pyridine-2-carboxylic acid and py is pyridine, were analyzed experimentally and by using DFT calculations. Complexes 3, 4, and 5 are described here for the first time, and were analyzed by using single-crystal X-ray diffraction and mass spectrometry. The theoretical study was also extended to the [LaCe] and [LaLu] analogues. The results are consistent with a remarkable selectivity of the metal distribution within the molecule in the solid state, enhanced by the size difference between the different ions. This selectivity was reduced in solution, particularly for ions with the most similar radii. This unique entry into 4f-4f′′ heterometallic chemistry establishes for the first time the difference between the selectivity in solution and that in the solid state, as a result of changes to the coordination that follow the dissociation of terminal ligands upon dissolution of the complexes.
Thematic Areas: Química Organic chemistry Medicina i Materiais Interdisciplinar General medicine General chemistry Farmacia Engenharias iii Engenharias ii Ciências biológicas iii Ciências biológicas ii Ciências biológicas i Ciências agrárias i Chemistry, multidisciplinary Chemistry (miscellaneous) Chemistry (all) Chemistry Catalysis Biotecnología Biodiversidade Astronomia / física
licence for use: https://creativecommons.org/licenses/by/3.0/es/
Author's mail: carles.bo@urv.cat
Author identifier: 0000-0001-9581-2922
Record's date: 2024-08-31
Papper version: info:eu-repo/semantics/acceptedVersion
Link to the original source: https://chemistry-europe.onlinelibrary.wiley.com/doi/full/10.1002/chem.201700095
Licence document URL: https://repositori.urv.cat/ca/proteccio-de-dades/
Papper original source: Chemistry-A European Journal. 23 (21): 5117-5125
APA: Gonzalez-Fabra, Joan; Bandeira, Nuno A. G.; Velasco, Veronica; Barrios, Leoni A.; Aguila, David; Teat, Simon J.; Roubeau, Olivier; Bo, Carles; Aromi, (2017). Thermodynamic Stability of Heterodimetallic [LnLn'] Complexes: Synthesis and DFT Studies. Chemistry-A European Journal, 23(21), 5117-5125. DOI: 10.1002/chem.201700095
Article's DOI: 10.1002/chem.201700095
Entity: Universitat Rovira i Virgili
Journal publication year: 2017
Publication Type: Journal Publications
Repositori URV