A study of NMR parameters of para-substituted polyfluorinated benzyl cations and their precursors Научная публикация
| Журнал |
Journal of Fluorine Chemistry
ISSN: 0022-1139 |
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| Вых. Данные | Год: 2016, Том: 182, Страницы: 53-60 Страниц : 8 DOI: 10.1016/j.jfluchem.2015.12.003 | ||
| Ключевые слова | NMR spectroscopy; DFT; SOPPA; Computation; Fluorinated; Benzyl carbocation | ||
| Авторы |
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| Организации |
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Реферат:
C-13 and F-19 NMR spectra of a series of para-substituted heptafluorotoluenes and hexafluorobenzyl cations were analyzed. The quantum-chemical calculations of delta(13C) and delta(19F) chemical shifts (CSs) as well as F-19-F-19 and C-13-F-19 spin-spin coupling constants (SSCCs) were performed. F-19 and C-13 CSs were predicted by the GIAO/PBE/L22 method. The accuracy of theoretical CSs values increased in the computation for cations in conjunction with anions as ionic pairs. The computation by the SOPPA(CCSD) method had enough accuracy for the prediction of F-19-F-19,C-13-F-19 SSCCs and Ramsey contributions. Changes in various contributions to the spin-spin interaction along with their dependence on substituents at the para-position were also examined on passing from heptafluorotoluenes to the corresponding benzyl carbocations. (C) 2015 Elsevier B.V. All rights reserved.
Библиографическая ссылка:
Fadeev D.S.
, Chuikov I.P.
, Mamatyuk V.I.
A study of NMR parameters of para-substituted polyfluorinated benzyl cations and their precursors
Journal of Fluorine Chemistry. 2016. V.182. P.53-60. DOI: 10.1016/j.jfluchem.2015.12.003 WOS Scopus РИНЦ OpenAlex
A study of NMR parameters of para-substituted polyfluorinated benzyl cations and their precursors
Journal of Fluorine Chemistry. 2016. V.182. P.53-60. DOI: 10.1016/j.jfluchem.2015.12.003 WOS Scopus РИНЦ OpenAlex
Даты:
| Опубликована в печати: | 1 февр. 2016 г. |
Идентификаторы БД:
| Web of science: | WOS:000371188600009 |
| Scopus: | 2-s2.0-84953286614 |
| РИНЦ: | 26929090 |
| OpenAlex: | W2266971718 |