On the JAP Method for the Indirect Determination of Delocalized Currents from Experimental Chemical Shifts

The JAP model (after Jirásek, Anderson, and Peeks) to retrieve global current strengths from experimental (1)H chemical shifts has been tested with DFT computations. Both global and local tropicities are correctly predicted in most cases and the quantitative agreement is overall fair. An extension o...

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Detalles Bibliográficos
Autores principales: Landi, Alessandro, Summa, Francesco F., Zanasi, Riccardo, Monaco, Guglielmo
Formato: Online Artículo Texto
Lenguaje:English
Publicado: John Wiley and Sons Inc. 2022
Materias:
Research Articles
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9796333/
https://www.ncbi.nlm.nih.gov/pubmed/35811448
http://dx.doi.org/10.1002/cphc.202200411
Descripción
Sumario:The JAP model (after Jirásek, Anderson, and Peeks) to retrieve global current strengths from experimental (1)H chemical shifts has been tested with DFT computations. Both global and local tropicities are correctly predicted in most cases and the quantitative agreement is overall fair. An extension of the model is found to give improvement in an exemplary critical case, where the global delocalized current is negligible and the current density map is dominated by local currents.

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