An experimental and computational NMR study of organometallic nine-membered rings: Trinuclear silver(I) complexes of pyrazolate ligands |
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| Authors: | Ibon Alkorta José Elguero H.V. Rasika Dias Devaborniny Parasar Manuel Martín-Pastor |
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| Affiliation: | 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 |
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| 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 1H, 13C, and 19F nuclei. For this reason, one of the complexes that is derived from 3,5-bis-trifluoromethyl-1H-pyrazole has been studied anew, and the 15N and 109Ag chemical shifts determined for the first time in solution. Solid-state NMR data of this compound have been obtained for some nuclei (1H, 13C, and 19F) but not for others (14N, 15N, and 109Ag). |
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| Keywords: | pyrazole silver ZORA |
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