DFT calculations of 31P spin-spin coupling constants and chemical shift in dioxaphosphorinanes

被引：17

作者：

Pecul, Magdalena ^{[2
]}

Urbanczyk, Mateusz ^{[2
]}

Wodynski, Artur ^{[2
]}

Jaszunski, Michal ^{[1
]}

机构：

[1] Polish Acad Sci, Inst Organ Chem, PL-01224 Warsaw, Poland

[2] Univ Warsaw, Fac Chem, PL-02093 Warsaw, Poland

来源：

MAGNETIC RESONANCE IN CHEMISTRY | 2011年 / 49卷 / 07期

关键词：

spin-spin coupling constants; DFT calculations; dioxaphosphorinanes; NUCLEAR MAGNETIC-RESONANCE; DENSITY-FUNCTIONAL THEORY; CONSISTENT BASIS-SETS; CONFIGURATION; EXCHANGE; 2-R-2-OXO-1,3,2-DIOXAPHOSPHORINANES; PROBE; LIMIT; SIH4;

D O I：

10.1002/mrc.2761

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

One-bond heteronuclear spin-spin coupling constants (1)J(PX) (X=H, O, S, Se, C and N) between the phosphorus atom and axial and equatorial substituents in dioxaphosphorinanes are computed using density functional theory (DFT). The experimental values of these coupling constants for a variety of substituents can be applied to identify different diastereoisomers. The DFT calculations confirm the systematic trend observed in experiment, and indicate that the computed (1)J(PX) coupling constants are related to the length of the axial and equatorial bonds. A similar relation between the phosphorus chemical shift and the R(PX) bond length appears to be valid, with the exception of selenium substituents. Copyright (c) 2011 John Wiley & Sons, Ltd.

引用

页码：399 / 404

页数：6

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