The Investigation of NMR parameters of the heptafluoroindenyl cation

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

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.

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

Published print:

May 1, 2017

Web of science	WOS:000402215700003
Scopus	2-s2.0-85013805086
Elibrary	29494519
OpenAlex	W2587669568