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Abstract The JAP model (after Jirásek, Anderson, and Peeks) to retrieve global current strengths from experimental 1H chemical shifts has been tested with DFT computations. Both global and local tropicities… Click to show full abstract
Abstract The JAP model (after Jirásek, Anderson, and Peeks) to retrieve global current strengths from experimental 1H 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.
Keywords:
determination delocalized;
experimental chemical;
jap method;
chemical shifts;
method indirect;
indirect determination
Journal Title: Chemphyschem
Year Published: 2022
Link to full text (if available)
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Journal Title: Chemphyschem
Year Published: 2022
Link to full text (if available)
Share on Social Media: Sign Up to like & get
recommendations!