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首页> 外文期刊>Chemistry: A European journal >PGSE NMR diffusion overhauser studies on [Ru(Cp*)(eta(6)-arene)][PF6], plus a variety of transition-metal, inorganic, and organic salts: An overview of ion pairing in dichloromethane
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PGSE NMR diffusion overhauser studies on [Ru(Cp*)(eta(6)-arene)][PF6], plus a variety of transition-metal, inorganic, and organic salts: An overview of ion pairing in dichloromethane

机译：[Ru（Cp *）（eta（6）-芳烃）] [PF6]以及各种过渡金属盐，无机盐和有机盐的PGSE NMR扩散过度研究：二氯甲烷中离子对的概述

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摘要

PGSE diffusion, F-19, H-1 HOESY and C-13 NMR studies for a series of [Ru(Cp*)(eta(6)-arene)][PF6] (1) salts are presented. ne solid-state structure of [Ru(Cp*) (eta(6)-fluorobenzene)][PF6] (1c) is reported. The extent of the ion pairing and the relative positions of the ions are shown to depend on the arene. For the solvent dichloromethane, new and literature PGSE data for PF6- salts of transition-metal, inorganic, and organic salts are compared. Taken together, these new results show that the charge distribution and the ability of the anion to approach the positively charged positions (steric effects due to molecular shape) are the determining factors in deciding the amount of ion pairing. DFT calculations of the charges in four salts of type 1, as well as in a variety of other salts, using a natural population analysis (NPA), support this view. This represents the first attempt, using experimental data, to understand, correlate, and partially explain the various degrees of ion pairing in a widely different collection of salts.
机译：提出了一系列[Ru（Cp *）（eta（6）-arene）] [PF6]（1）盐的PGSE扩散，F-19，H-1 HOESY和C-13 NMR研究。报道了[Ru（Cp *）（η（6）-氟苯）] [PF6]（1c）的固态结构。示出离子对的程度和离子的相对位置取决于芳烃。对于溶剂二氯甲烷，比较了过渡金属盐，无机盐和有机盐的PF6-盐的新文献PGSE数据。综上所述，这些新结果表明，电荷分布和阴离子接近带正电位置的能力（由于分子形状引起的空间效应）是决定离子对数量的决定因素。使用自然种群分析（NPA）对1类四种盐以及各种其他盐中的电荷进行DFT计算可支持该观点。这是使用实验数据的首次尝试，以理解，关联和部分解释在广泛不同的盐集合中离子配对的不同程度。

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