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The Investigation of NMR parameters of the heptafluoroindenyl cation Full article

Journal Journal of Fluorine Chemistry
ISSN: 0022-1139
Output data Year: 2017, Volume: 197, Pages: 1-5 Pages count : 5 DOI: 10.1016/j.jfluchem.2017.02.002
Tags NMR; DFT; SOPPA; Computation; Fluorinated; Indenyl cation
Authors Fadeev Dmitriy S. 1 , Chuikov Igor P. 1 , Karpov Victor M. 1 , Mamatyuk Victor I. 1,2
Affiliations
1 (Данные Web of science) Russian Acad Sci, NN Vorozhtsov Novosibirsk Inst Organ Chem, Siberian Branch, Lavrentiev Ave 9, Novosibirsk 630090, Russia
2 (Данные Web of science) Novosibirsk State Univ, Pirogova 2, Novosibirsk 630090, Russia

Abstract: The knowledge about parameters of C-13 and F-19 NMR spectra of the heptafluoroindenyl cation was expanded here. Quantum-chemical calculations were performed for F-19- and C-13-chemical shifts (CSs) as well as F-19-F-19 and C-13-F-19 spin-spin coupling constants (SSCC5). 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 C-13-F-19 SSCC5 and their Ramsey contributions. Other C-13-F-19 and F-19-F-19 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. (C) 2017 Elsevier B.V. All rights reserved.
Cite: Fadeev D.S. , Chuikov I.P. , Karpov V.M. , Mamatyuk V.I.
The Investigation of NMR parameters of the heptafluoroindenyl cation
Journal of Fluorine Chemistry. 2017. V.197. P.1-5. DOI: 10.1016/j.jfluchem.2017.02.002 WOS Scopus РИНЦ OpenAlex
Dates:
Published print: May 1, 2017
Identifiers:
Web of science: WOS:000402215700003
Scopus: 2-s2.0-85013805086
Elibrary: 29494519
OpenAlex: W2587669568
Citing:
DB Citing
Web of science 6
Scopus 7
Elibrary 6
OpenAlex 7
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