Аннотация
The knowledge about parameters of 13С and 19F NMR spectra of the heptafluoroindenyl cation was expanded here. Quantum-chemical calculations were performed for 19F- and 13C-chemical shifts (CSs) as well as 19F–19F and 13C–19F spin–spin coupling constants (SSCCs). CSs were predicted by the GIAO/PBE/L22 method. The computation accuracy of CS values increased for the cation in conjunction with the anion SbF6−. The SOPPA method was used to calculate direct 13C–19F SSCCs and their Ramsey contributions. Other 13C–19F and 19F–19F SSCCs were predicted by the DFT/B3LYP method. The accuracy of these calculations was shown to increase when the anion influence was taken into account.
Язык оригинала | английский |
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Страницы (с-по) | 1-5 |
Число страниц | 5 |
Журнал | Journal of Fluorine Chemistry |
Том | 197 |
DOI | |
Состояние | Опубликовано - 1 мая 2017 |