An experimental and computational NMR study of organometallic nine‐membered rings: Trinuclear silver(I) complexes of pyrazolate ligands. (5th February 2020)

• Record Type: Journal Article
• Authors: Alkorta, Ibon; Elguero, José; Dias, H.V. Rasika; Parasar, Devaborniny; Martín‐Pastor, Manuel
• Is Part Of: Magnetic resonance in chemistry. Volume 58:Number 4(2020)
• Page Start: 319
• Page End: 328
• Publication Date: 2020-02-05
• Subjects: pyrazole -- silver -- ZORA; Nuclear magnetic resonance spectroscopy -- Periodicals; Chemistry, Organic -- Periodicals; Magnetic resonance -- Periodicals; 538.36
• DOI: 10.1002/mrc.5002
• Languages: English
• ISSNs: 0749-1581

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). Abstract : Besides calculations of NMR chemical shifts of trinuclear Ag(I) complexes of pyrazolate ligands using the relativistic ZORA program, the 1 H, 13 C, 19 F, 15 N, and 109 Ag chemical shifts of the 3, 5‐bis‐trifluoromethyl‐1 H ‐pyrazole derivative were determined in solution and some of them in the solid state.