当前位置: X-MOL 学术Russ. Chem. Rev. › 论文详情
Our official English website, www.x-mol.net, welcomes your feedback! (Note: you will need to create a separate account there.)
Recent advances in computational liquid-phase 77Se NMR
Russian Chemical Reviews ( IF 7.7 ) Pub Date : 2021-03-02 , DOI: 10.1070/rcr4960
Leonid B. Krivdin 1, 2
Affiliation  

This review aims to highlight significant progress in the calculation of 77Se NMR chemical shifts and spin – spin coupling constants involving selenium substantiated with a vast amount of experimental data. The material is arranged in two basic sections: the first one dealing with the calculation of 77Se NMR chemical shifts and the second one dealing with the computation of spin – spin coupling constants involving 77Se nucleus, namely 77Se–1H, 77Se–13C and 77Se–77Se together with some more exotic types of couplings, 77Se – 15N, 77Se–19F, 77Se–29Si and 77Se–31P. A special attention is focused on the stereoelectronic effects involving selenium atom and their manifestation in the 77Se NMR spectra of organoselenium compounds studied with the aid of the modern calculation of 77Se NMR parametres in combination with experimental results.

The bibliography includes 114 references.



中文翻译:

计算液相 77Se NMR 的最新进展

这篇综述旨在突出在计算77 Se NMR 化学位移和涉及硒的自旋-自旋耦合常数方面取得的重大进展,并得到了大量实验数据的证实。该材料分为两个基本部分:第一个部分处理77 Se NMR 化学位移的计算,第二个部分处理涉及77 Se 核的自旋-自旋耦合常数的计算,即77 Se - 1 H、77 Se – 13 C 和77 Se– 77 Se 以及一些更奇特的联轴器类型,77 Se – 15 N, 77Se– 19 F、77 Se– 29 Si 和77 Se– 31 P。特别关注涉及硒原子的立体电子效应及其在有机硒化合物的77 Se NMR 光谱中的表现,借助现代计算77 Se NMR 参数与实验结果相结合。

参考书目包括 114 篇参考文献。

更新日期:2021-03-02
down
wechat
bug