| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 1313553 | Journal of Fluorine Chemistry | 2016 | 8 Pages |
Abstract
- NMR spectra of a set of polyfluorinated toluenes and benzyl cations were analyzed.
- Chemical shifts in NMR spectra were predicted by GIAO/PBE/L22 method.
- Accuracy of prediction is higher for cations in conjugation with anions as ionic pairs.
- F-F and C-F spin-spin coupling constants were calculated by SOPPA(CCSD) method.
Related Topics
Physical Sciences and Engineering
Chemistry
Inorganic Chemistry
Authors
Dmitriy S. Fadeev, Igor P. Chuikov, Victor I. Mamatyuk,