An experimental and computational NMR study of organometallic nine-membered rings: Trinuclear silver(I) complexes of pyrazolate ligands

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 H, C, and F nuclei. For this reason, one of the complexes that is derived from 3,5-bis-trifluoromethyl-1H-pyrazole has been studied anew, and the N and Ag chemical shifts determined for the first time in solution. Solid-state NMR data of this compound have been obtained for some nuclei (H, C, and F) but not for others (N, N, and Ag).
Welch Foundation, Grant/Award Number: Y-1289; Dirección General de Investigación en Innovación de la Comunidad de Madrid, Grant/Award Number: PS2018/EMT-4329 AIRTEC-CM; Ministerio de Ciencia, Innovación y Universidades, Grant/Award Number: PGC2018-094644-B-C2