氢键强度测定的1H和19F核磁共振化学位移:实验值和计算值之间的相关性

IF 2.624
Claudio Dalvit , Marina Veronesi , Anna Vulpetti
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引用次数: 2

摘要

分析比较了基于不同氢键供体化学位移测量的1H和19F NMR方法用于量化氢键强度。从这些不同的方法中提取的值显示出彼此之间高度相关,并且与几个实验和从头计算的表征氢键形成的数量高度相关。采用19F核磁共振波谱滴定法,检测和定量了以氟原子为氢键受体的极弱氢键配合物的形成。这种方法代表了一种强大而可靠的方法来研究和表征这些复合物,虽然弱,但非常相关。
本文章由计算机程序翻译,如有差异,请以英文原文为准。

1H and 19F NMR chemical shifts for hydrogen bond strength determination: Correlations between experimental and computed values

1H and 19F NMR chemical shifts for hydrogen bond strength determination: Correlations between experimental and computed values

1H and 19F NMR methods based on chemical shift measurements of different hydrogen bond donors used for quantifying hydrogen bond strength were analyzed and compared. The extracted values from these different methods are shown to be highly correlated with each other and with several experimental and ab initio computed quantities characterizing hydrogen bond formation. The titration method based on 19F NMR spectroscopy was performed for detecting and quantifying the formation of very weak hydrogen bond complexes such as those involving fluorine atoms as hydrogen bond acceptors. This approach represents a powerful and reliable method for studying and characterizing these complexes that, although weak, are very relevant.

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CiteScore
1.90
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