Lone-Pair-π Bond Strength Unveiled by a Combined Experimental and Computational Study
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Show full item recordcomunitat-uji-handle:10234/9
comunitat-uji-handle2:10234/160292
comunitat-uji-handle3:10234/160293
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INVESTIGACIONMetadata
Title
Lone-Pair-π Bond Strength Unveiled by a Combined Experimental and Computational StudyAuthor (s)
Date
2024-08-05Publisher
WileyISSN
0044-8249; 1521-3757Bibliographic 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.202407817Type
info:eu-repo/semantics/articlePublisher version
https://onlinelibrary.wiley.com/doi/full/10.1002/anie.202407817Version
info:eu-repo/semantics/publishedVersionSubject
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 ... [+]
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. [-]
Is part of
Angewandte Chemie - International Edition, 2024, vol. 63, no 32Funder Name
Ministerio de Ciencia e Innovación | Univesitat Jaume I | Margarita Salas
Funder ID
http://dx.doi.org/10.13039/501100011033
Project code
MCIN/PEICTI2021-2023/PID2021-127862NB-I00 | MCIN/PEICTI2021-2023/TED2021-130647B-I00 | UJI-B2021-39 | MGS/2022/02(UP2021-021
Project title or grant
NHCS inteligentes para la obtención de ensamblajes supramoleculares y catalizadores conmutables
Rights
info:eu-repo/semantics/openAccess
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