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Computational aspects of 19F NMR
Russian Chemical Reviews ( IF 7.7 ) Pub Date : 2020-09-18 , DOI: 10.1070/rcr4948
Leonid B. Krivdin 1, 2
Affiliation  

This review covers most recent advances in computation of 19F NMR chemical shifts and spin – spin coupling constants involving 19F nucleus calculated at different levels of theory. It deals mainly with electronic and stereochemical effects influencing these parameters, with a special emphasis on practical applications of such calculations. For 19F NMR chemical shifts, a good deal of attention is focused on less common solid state studies, in addition to much more popular liquid state data. For spin – spin coupling constants, the main interest is concentrated on the most popular 19F–1H, 19F–13C and 19F–19F couplings providing marked stereochemical behaviour.

The bibliography includes 149 references.

In memory of Professor Rubn Horacio Contreras, to commemorate his achievements in the field of theoretical and computational 19F NMR.



中文翻译:

19F NMR 的计算方面

这篇综述涵盖了计算19 F NMR 化学位移和涉及19 F 核的自旋-自旋耦合常数的最新进展,这些常数是在不同理论水平上计算的。它主要处理影响这些参数的电子和立体化学效应,特别强调这种计算的实际应用。对于19 F NMR 化学位移,除了更流行的液态数据外,很多注意力都集中在不太常见的固态研究上。对于自旋-自旋耦合常数,主要兴趣集中在最流行的19 F- 1 H、19 F- 13 C 和19 F- 19F 偶联提供显着的立体化学行为。

参考书目包括 149 篇参考文献。

为纪念 Rubn Horacio Contreras 教授,纪念他在理论和计算19 F NMR 领域取得的成就。

更新日期:2020-09-18
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