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An Experimental and Computational NMR Study of Organometallic Nine-Membered Rings: Trinuclear Silver(I) Complexes of Pyrazolate Ligands
Magnetic Resonance in Chemistry ( IF 2 ) Pub Date : 2020-02-05 , DOI: 10.1002/mrc.5002
Ibon Alkorta 1 , José Elguero 1 , H V Rasika Dias 2 , Devaborniny Parasar 2 , Manuel Martín-Pastor 3
Affiliation  

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).

中文翻译:

有机金属九元环的实验和计算核磁共振研究:吡唑酯配体的三核银 (I) 配合物

这项工作报告了使用相对论程序 ZORA 计算吡唑酯配体的八个三核 Ag(I) 配合物的核磁共振 (NMR) 化学位移。文献中的数据仅涉及 1H、13C 和 19F 核。为此,对衍生自 3,5-双-三氟甲基-1H-吡唑的配合物之一进行了重新研究,并首次在溶液中测定了 15N 和 109Ag 化学位移。已经获得了该化合物的一些核(1H、13C 和 19F)的固态 NMR 数据,但没有获得其他核(14N、15N 和 109Ag)的固态 NMR 数据。
更新日期:2020-02-05
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