NON-EMPIRICAL AND DFT CALCULATIONS OF F-19 AND C-13 CHEMICAL SHIFTS IN THE NMR SPECTRA OF SUBSTITUTED PENTAFLUOROBENZENES

NON-EMPIRICAL AND DFT CALCULATIONS OF F-19 AND C-13 CHEMICAL SHIFTS IN THE NMR SPECTRA OF SUBSTITUTED PENTAFLUOROBENZENES Full article

Journal

Journal of Structural Chemistry
ISSN: 0022-4766 , E-ISSN: 1573-8779

Output data

Year: 2013, Volume: 54, Pages: S180-S185 Pages count : DOI: 10.1134/S0022476613070196

Tags

pentafluorobenzene; NMR; quantum chemical calculation; heptafluorobenzyl cation

Authors

Fadeev D.S. ¹ , Chuikov I.P. ¹ , Mamatyuk V.I. ¹

Affiliations

1	(Данные Web of science) Russian Acad Sci, Siberian Div, NN Vorozhtsov Inst Organ Chem, Novosibirsk, Russia

Chemical shifts in F-19 and C-13 NMR spectra of substituted pentafluorobenzenes are calculated by Hartree-Fock and density functional theory methods. The calculated values are compared with the experimental data known from the literature. It is shown that chemical shifts in non-polar solvents can be predicted sufficiently accurately by the GIAO-DFT(PBE/L22) method. This method is used to predict the F-19 and C-13 chemical shifts of a heptafluorobenzyl cation in the SbF5 medium. The best agreement between the calculated and experimental values is achieved when the counterion effect is taken into account.

Fadeev D.S. , Chuikov I.P. , Mamatyuk V.I.
NON-EMPIRICAL AND DFT CALCULATIONS OF F-19 AND C-13 CHEMICAL SHIFTS IN THE NMR SPECTRA OF SUBSTITUTED PENTAFLUOROBENZENES
Journal of Structural Chemistry. 2013. V.54. P.S180-S185. DOI: 10.1134/S0022476613070196 WOS Scopus РИНЦ

Фадеев Д.С. , Чуйков И.П. , Маматюк В.И.
Неэмпирические и dft-расчеты химических сдвигов в спектрах ямр 19f и 13c замещенных пентафторбензолов
Журнал структурной химии (J STRUCT CHEM+). 2013. Т.54. №S!. С.178-183. РИНЦ

Published print:	Sep 1, 2013
Published online:	Oct 11, 2013

Web of science	WOS:000325621000019
Scopus	2-s2.0-84902474867
Elibrary	23975680
OpenAlex	W1990890351