The JAP model (after Jirasek, Anderson, and Peeks) to retrieve global current strengths from experimental H-1 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.
File in questo prodotto:
Non ci sono file associati a questo prodotto.