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Lone-Pair-π Bond Strength Unveiled by a Combined Experimental and Computational Study
dc.contributor.author | Gutiérrez Peña, Cristian Leonardo | |
dc.contributor.author | Gutiérrez-Blanco, Ana | |
dc.contributor.author | Goussev, Dmitri | |
dc.contributor.author | Poyatos, Macarena | |
dc.contributor.author | Peris, Eduardo | |
dc.date.accessioned | 2024-07-29T10:53:01Z | |
dc.date.available | 2024-07-29T10:53:01Z | |
dc.date.issued | 2024-08-05 | |
dc.identifier.citation | C. L. Gutiérrez-Peña, A. Gutiérrez-Blanco, D. G. Gusev, M. Poyatos, E. Peris, Angew. Chem. Int. Ed. 2024, 63, e202407817. https://doi.org/10.1002/anie.202407817 | ca_CA |
dc.identifier.issn | 0044-8249 | |
dc.identifier.issn | 1521-3757 | |
dc.identifier.uri | http://hdl.handle.net/10234/208387 | |
dc.description.abstract | A series of naphthalene-diimide (NDI) and perylene-diimide (PDI) connected bis-N-heterocyclic carbene complexes of iridium(III) have been prepared and fully characterized. The analysis of their NMR spectroscopic features, together with their molecular structures show that these species display lone-pair-π interactions between the chloride ligands of the Ir(III) complex and the heterocycles of the NDI/PDI moieties. The detection of this type of interaction in solution is due to the formation of two atropisomers, which are formed as a result of the restricted rotation about the Ir−Ccarbene bond imposed by the (Cl)lp⋅⋅⋅π interaction. Variable-temperature 1H NMR analysis allowed the determination of the strength of this non-covalent interaction, which lies between ΔH=6.6 and 10 kcal/mol. The computational studies performed fully support the experimental findings. | ca_CA |
dc.description.sponsorShip | Funding for open access charge: CRUE-Universitat Jaume I. | |
dc.format.extent | 6 p. | ca_CA |
dc.format.mimetype | application/pdf | ca_CA |
dc.language.iso | eng | ca_CA |
dc.publisher | Wiley | ca_CA |
dc.relation | NHCS inteligentes para la obtención de ensamblajes supramoleculares y catalizadores conmutables | ca_CA |
dc.relation.isPartOf | Angewandte Chemie - International Edition, 2024, vol. 63, no 32 | ca_CA |
dc.rights.uri | http://creativecommons.org/licenses/by-nc-nd/4.0/ | ca_CA |
dc.subject | iridium | ca_CA |
dc.subject | N-heterocyclic carbene | ca_CA |
dc.subject | naphthalene-diimides | ca_CA |
dc.subject | non-covalent interactions | ca_CA |
dc.subject | supramolecular chemistry | ca_CA |
dc.title | Lone-Pair-π Bond Strength Unveiled by a Combined Experimental and Computational Study | ca_CA |
dc.type | info:eu-repo/semantics/article | ca_CA |
dc.identifier.doi | https://doi.org/10.1002/ange.202407817 | |
dc.rights.accessRights | info:eu-repo/semantics/openAccess | ca_CA |
dc.relation.publisherVersion | https://onlinelibrary.wiley.com/doi/full/10.1002/anie.202407817 | ca_CA |
dc.description.sponsorship | We gratefully acknowledge financial support from the Ministerio de Ciencia y Universidades (PID2021-127862NB-I00 and TED2021-130647B-I00) and the Universitat Jaume I (UJI-B2021-39). A.G.B wants to acknowledge the Ministerio de Universidades, supported by the Margarita Salas postdoctoral contract MGS/2022/02(UP2021-021). We are grateful to the Serveis Centrals d'Instrumentació Científica (SCIC-UJI) for providing with spectroscopic facilities. | |
dc.type.version | info:eu-repo/semantics/publishedVersion | ca_CA |
project.funder.identifier | http://dx.doi.org/10.13039/501100011033 | ca_CA |
project.funder.name | Ministerio de Ciencia e Innovación | ca_CA |
project.funder.name | Univesitat Jaume I | ca_CA |
project.funder.name | Margarita Salas | ca_CA |
oaire.awardNumber | MCIN/PEICTI2021-2023/PID2021-127862NB-I00 | ca_CA |
oaire.awardNumber | MCIN/PEICTI2021-2023/TED2021-130647B-I00 | ca_CA |
oaire.awardNumber | UJI-B2021-39 | ca_CA |
oaire.awardNumber | MGS/2022/02(UP2021-021 | ca_CA |
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