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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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
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author Landi, Alessandro
Summa, Francesco F.
Zanasi, Riccardo
Monaco, Guglielmo
author_facet Landi, Alessandro
Summa, Francesco F.
Zanasi, Riccardo
Monaco, Guglielmo
author_sort Landi, Alessandro
collection PubMed
description 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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spelling pubmed-97963332022-12-30 On the JAP Method for the Indirect Determination of Delocalized Currents from Experimental Chemical Shifts Landi, Alessandro Summa, Francesco F. Zanasi, Riccardo Monaco, Guglielmo Chemphyschem Research Articles 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. John Wiley and Sons Inc. 2022-07-28 2022-10-19 /pmc/articles/PMC9796333/ /pubmed/35811448 http://dx.doi.org/10.1002/cphc.202200411 Text en © 2022 The Authors. ChemPhysChem published by Wiley-VCH GmbH https://creativecommons.org/licenses/by-nc/4.0/This is an open access article under the terms of the http://creativecommons.org/licenses/by-nc/4.0/ (https://creativecommons.org/licenses/by-nc/4.0/) License, which permits use, distribution and reproduction in any medium, provided the original work is properly cited and is not used for commercial purposes.
spellingShingle Research Articles
Landi, Alessandro
Summa, Francesco F.
Zanasi, Riccardo
Monaco, Guglielmo
On the JAP Method for the Indirect Determination of Delocalized Currents from Experimental Chemical Shifts
title On the JAP Method for the Indirect Determination of Delocalized Currents from Experimental Chemical Shifts
title_full On the JAP Method for the Indirect Determination of Delocalized Currents from Experimental Chemical Shifts
title_fullStr On the JAP Method for the Indirect Determination of Delocalized Currents from Experimental Chemical Shifts
title_full_unstemmed On the JAP Method for the Indirect Determination of Delocalized Currents from Experimental Chemical Shifts
title_short On the JAP Method for the Indirect Determination of Delocalized Currents from Experimental Chemical Shifts
title_sort on the jap method for the indirect determination of delocalized currents from experimental chemical shifts
topic Research Articles
url 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
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