Quantum-chemical calculations of NMR chemical shifts of organic molecules: I. Phosphines, phosphine oxides, and phosphine sulfides

被引：0
作者：
K. A. Chernyshev
L. B. Krivdin
机构：
[1] Russian Academy of Sciences,Favorskii Irkutsk Institute of Chemistry, Siberian Division
来源：
Russian Journal of Organic Chemistry | 2010年 / 46卷
关键词：
Chemical Shift; Density Functional Theory; Phosphine; Phosphine Oxide; Organophosphorus Compound;
D O I：
暂无
中图分类号：
学科分类号：
摘要：
The accuracy in the calculation of 31P NMR chemical shifts in the series of the simplest phosphines, phosphine oxides, and phosphine sulfides was estimated in terms of the Hartree-Fock self-consistent final perturbation theory and density functional theory with different basis sets. The best agreement between the calculated and experimental data was achieved at the DFT/B3LYP/IGLO-III level of theory.
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页码：785 / 790
页数：5
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