Standard

The Investigation of NMR parameters of the heptafluoroindenyl cation. / Fadeev, Dmitriy S.; Chuikov, Igor P.; Karpov, Victor M. et al.

In: Journal of Fluorine Chemistry, Vol. 197, 01.05.2017, p. 1-5.

Research output: Contribution to journal › Article › peer-review

Harvard

Fadeev, DS, Chuikov, IP, Karpov, VM & Mamatyuk, VI 2017, 'The Investigation of NMR parameters of the heptafluoroindenyl cation', Journal of Fluorine Chemistry, vol. 197, pp. 1-5. https://doi.org/10.1016/j.jfluchem.2017.02.002

APA

Fadeev, D. S., Chuikov, I. P., Karpov, V. M., & Mamatyuk, V. I. (2017). The Investigation of NMR parameters of the heptafluoroindenyl cation. Journal of Fluorine Chemistry, 197, 1-5. https://doi.org/10.1016/j.jfluchem.2017.02.002

Vancouver

Fadeev DS, Chuikov IP, Karpov VM, Mamatyuk VI. The Investigation of NMR parameters of the heptafluoroindenyl cation. Journal of Fluorine Chemistry. 2017 May 1;197:1-5. doi: 10.1016/j.jfluchem.2017.02.002

Author

Fadeev, Dmitriy S. ; Chuikov, Igor P. ; Karpov, Victor M. et al. / The Investigation of NMR parameters of the heptafluoroindenyl cation. In: Journal of Fluorine Chemistry. 2017 ; Vol. 197. pp. 1-5.

BibTeX

@article{80972a77765c4531bad35b7fa1e2a616,
title = "The Investigation of NMR parameters of the heptafluoroindenyl cation",
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",
author = "Fadeev, {Dmitriy S.} and Chuikov, {Igor P.} and Karpov, {Victor M.} and Mamatyuk, {Victor I.}",
note = "Publisher Copyright: {\textcopyright} 2017 Elsevier B.V.",
year = "2017",
month = may,
day = "1",
doi = "10.1016/j.jfluchem.2017.02.002",
language = "English",
volume = "197",
pages = "1--5",
journal = "Journal of Fluorine Chemistry",
issn = "0022-1139",
publisher = "Elsevier",

}

RIS

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