An experimental and computational NMR study of organometallic nine‐membered rings: Trinuclear silver(I) complexes of pyrazolate ligands
Ibón Alkorta, José Elguero, H. V. Rasika Dias, Devaborniny Parasar, Manuel Martín‐Pastor
Abstract
Abstract 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).
Topics & Concepts
ChemistryTrifluoromethylChemical shiftPyrazoleFluorine-19 NMRCrystallographyCarbon-13 NMRNuclear magnetic resonance spectroscopyStereochemistryPhysical chemistryOrganic chemistryAlkylMagnetism in coordination complexesMetal complexes synthesis and propertiesAdvanced NMR Techniques and Applications