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

Overview

Journal Chemphyschem

Specialty Chemistry

Date 2022 Jul 11

PMID 35811448

Authors

Alessandro Landi

Francesco F Summa

Riccardo Zanasi

Guglielmo Monaco

Affiliations

Soon will be listed here.

Abstract

The JAP model (after Jirásek, Anderson, and Peeks) to retrieve global current strengths from experimental 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.

Citing Articles

Disentangling global and local ring currents.

Bradley D, Jirasek M, Anderson H, Peeks M Chem Sci. 2023; 14(7):1762-1768.

PMID: 36819862 PMC: 9930925. DOI: 10.1039/d2sc05923a.

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

Landi A, Summa F, Zanasi R, Monaco G Chemphyschem. 2022; 23(20):e202200411.

PMID: 35811448 PMC: 9796333. DOI: 10.1002/cphc.202200411.

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