The Investigation of NMR parameters of the heptafluoroindenyl cation

Dmitriy S. Fadeev; Igor P. Chuikov; Victor M. Karpov; Victor I. Mamatyuk

doi:10.1016/j.jfluchem.2017.02.002

The Investigation of NMR parameters of the heptafluoroindenyl cation

Dmitriy S. Fadeev, Igor P. Chuikov, Victor M. Karpov, Victor I. Mamatyuk

Лаборатория строения, свойств и механизмов реакций органических соединений ФЕН

Результат исследования: Научные публикации в периодических изданиях › статья

5 Цитирования (Scopus)

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
Страницы (с-по)	1-5
Число страниц	5
Журнал	Journal of Fluorine Chemistry
Том	197
DOI	https://doi.org/10.1016/j.jfluchem.2017.02.002
Состояние	Опубликовано - 1 мая 2017

Доступ к документу

10.1016/j.jfluchem.2017.02.002

Link to publication in Scopus

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abstract = "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.",

keywords = "Computation, DFT, Fluorinated, Indenyl cation, NMR, SOPPA, DENSITY, BASIS-SETS, GENERATION, EXCHANGE, SPECTRA, F-19",

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T1 - The Investigation of NMR parameters of the heptafluoroindenyl cation

AU - Fadeev, Dmitriy S.

AU - Chuikov, Igor P.

AU - Karpov, Victor M.

AU - Mamatyuk, Victor I.

PY - 2017/5/1

Y1 - 2017/5/1

N2 - 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.

AB - 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.

KW - Computation

KW - DFT

KW - Fluorinated

KW - Indenyl cation

KW - NMR

KW - SOPPA

KW - DENSITY

KW - BASIS-SETS

KW - GENERATION

KW - EXCHANGE

KW - SPECTRA

KW - F-19

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JO - Journal of Fluorine Chemistry

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