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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Solvation of Amides in DMSO and CDCl3: An Attempt at Quantitative DFT-Based Interpretation of H-1 and C-13 NMR Chemical Shifts
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Solvation of Amides in DMSO and CDCl3: An Attempt at Quantitative DFT-Based Interpretation of H-1 and C-13 NMR Chemical Shifts

机译：酰胺在DMSO和CDCl3中的溶剂化：在H-1和C-13 NMR化学变换的定量DFT的解释试图

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摘要

The study concerns N-methyl-2-pyrrolidinone, N,N-dimethylformamide, 2-pyrrolidinone, N-methylformamide, and formamide in DMSO-d(6) and CDCl3 solutions. It has been shown that the results of DFT calculations [B3LYP and/or PBEO 6-311++G(2d,p), PCM] of molecular geometries and magnetic shielding are able to reproduce very well the amide H-1 NMR and C-13 NMR chemical shifts measured in these solvents provided that the specific solvation of the solute molecules and their association are taken into account and also that comparison of the experimental and theoretical data is carefully done. Analysis of the chemical shift data points out that in CDCl3 solutions primary and secondary amides are partially associated and that their carbonyl oxygen lone electron pairs are specifically solvated by solvent molecules. At the same time, association of the amides seems to be of minor importance in DMSO, while their N-H hydrogens form strong hydrogen bonds with solvent molecules.
机译：该研究涉及DMSO-D（6）和CDCl3溶液中的N-甲基-2-吡咯烷酮，N，N-二甲基甲酰胺，2-吡咯烷酮，N-甲基甲酰胺和甲酰胺。 已经表明，DFT计算的结果[B3LYP和/或PBEO 6-311 ++ G（2D，P），PCM]的分子几何和磁屏蔽能够非常好地再现酰胺H-1 NMR和C. 在这些溶剂中测量的-13 NMR化学变换，条件是考虑溶质分子及其关联的特定溶剂以及实验和理论数据的比较进行了仔细完成。 化学换档数据的分析指出，在CdCl3溶液中，初级和仲酰胺部分相关，并且它们的羰基氧缸静电通过溶剂分子溶解。 与此同时，酰胺的结合似乎对DMSO具有较小的重要性，而其N-H液体与溶剂分子形成强氢键。

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