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The Investigation of NMR parameters of the heptafluoroindenyl cation. / Fadeev, Dmitriy S.; Chuikov, Igor P.; Karpov, Victor M. и др.
в: Journal of Fluorine Chemistry, Том 197, 01.05.2017, стр. 1-5.Результаты исследований: Научные публикации в периодических изданиях › статья › Рецензирование
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TY - JOUR
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.
N1 - Publisher Copyright: © 2017 Elsevier B.V.
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
UR - http://www.scopus.com/inward/record.url?scp=85013805086&partnerID=8YFLogxK
U2 - 10.1016/j.jfluchem.2017.02.002
DO - 10.1016/j.jfluchem.2017.02.002
M3 - Article
AN - SCOPUS:85013805086
VL - 197
SP - 1
EP - 5
JO - Journal of Fluorine Chemistry
JF - Journal of Fluorine Chemistry
SN - 0022-1139
ER -
ID: 10304181