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An experimental and computational NMR study of organometallic nine‐membered rings: Trinuclear silver(I) complexes of pyrazolate ligands
Author(s) -
Alkorta Ibon,
Elguero José,
Dias H.V. Rasika,
Parasar Devaborniny,
MartínPastor Manuel
Publication year - 2020
Publication title -
magnetic resonance in chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.483
H-Index - 72
eISSN - 1097-458X
pISSN - 0749-1581
DOI - 10.1002/mrc.5002
Subject(s) - chemistry , trifluoromethyl , chemical shift , pyrazole , fluorine 19 nmr , crystallography , carbon 13 nmr , nuclear magnetic resonance spectroscopy , stereochemistry , organic chemistry , alkyl
This work reports the calculation of the nuclear magnetic resonance (NMR) chemical shifts of eight trinuclear Ag(I) complexes of pyrazolate ligands using the relativistic program ZORA. The data from the literature concern exclusively 1 H, 13 C, and 19 F nuclei. For this reason, one of the complexes that is derived from 3,5‐bis‐trifluoromethyl‐1 H ‐pyrazole has been studied anew, and the 15 N and 109 Ag chemical shifts determined for the first time in solution. Solid‐state NMR data of this compound have been obtained for some nuclei ( 1 H, 13 C, and 19 F) but not for others ( 14 N, 15 N, and 109 Ag).