Lone-Pair-π Bond Strength Unveiled by a Combined Experimental and Computational Study
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Títol
Lone-Pair-π Bond Strength Unveiled by a Combined Experimental and Computational StudyAutoria
Data de publicació
2024-08-05Editor
WileyISSN
0044-8249; 1521-3757Cita bibliogràfica
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.202407817Tipus de document
info:eu-repo/semantics/articleVersió de l'editorial
https://onlinelibrary.wiley.com/doi/full/10.1002/anie.202407817Versió
info:eu-repo/semantics/publishedVersionParaules clau / Matèries
Resum
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. [-]
Publicat a
Angewandte Chemie - International Edition, 2024, vol. 63, no 32Entitat finançadora
Ministerio de Ciencia e Innovación | Univesitat Jaume I | Margarita Salas
Identificador de l'entitat finançadora
http://dx.doi.org/10.13039/501100011033
Codi del projecte o subvenció
MCIN/PEICTI2021-2023/PID2021-127862NB-I00 | MCIN/PEICTI2021-2023/TED2021-130647B-I00 | UJI-B2021-39 | MGS/2022/02(UP2021-021
Títol del projecte o subvenció
NHCS inteligentes para la obtención de ensamblajes supramoleculares y catalizadores conmutables
Drets d'accés
info:eu-repo/semantics/openAccess
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