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

Ibon Alkorta; José Elguero; H V Rasika Dias; Devaborniny Parasar; Manuel Martín-Pastor

doi:10.1002/mrc.5002

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

Magn Reson Chem. 2020 Apr;58(4):319-328. doi: 10.1002/mrc.5002. Epub 2020 Feb 5.

Authors

Ibon Alkorta¹, José Elguero¹, H V Rasika Dias², Devaborniny Parasar², Manuel Martín-Pastor³

Affiliations

¹ Instituto de Química Médica, CSIC, Madrid, Spain.
² Department of Chemistry and Biochemistry, The University of Texas at Arlington, Arlington, Texas.
³ Unidad de Resonancia Magnética Nuclear, RIAIDT, CACTUS, Universidade de Santiago de Compostela, Santiago de Compostela, Spain.

PMID: 31984555
DOI: 10.1002/mrc.5002

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-1H-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).

Keywords: ZORA; pyrazole; silver.

Publication types

Research Support, Non-U.S. Gov't

Abstract

Publication types

Grants and funding