Substituent Effects on 31P NMR Chemical Shifts and 1JP-Se of triarylselenophosphates

被引：5

作者：

Dominguez, Zaira ^{[1
]}

Hernandez, Javier ^{[1
]}

Silva-Gutierrez, Lorena ^{[2
]}

Salas-Reyes, Magali ^{[1
]}

Sanchez, Mario ^{[3
]}

Merino, Gabriel ^{[3
]}

机构：

[1] Univ Veracruzana, Unidad Serv Apoyo Resoluc Analit, Xalapa 91000, Veracruz, Mexico

[2] Ctr Invest Alimentac & Desarrollo AC, Hermosillo, Sonora, Mexico

[3] Univ Guanajuato, Dept Quim, Guanajuato, Mexico

来源：

PHOSPHORUS SULFUR AND SILICON AND THE RELATED ELEMENTS | 2010年 / 185卷 / 04期

关键词：

DFT calculations; 31P NMR; selenophosphates; solvent effect; TRIMETHYL PHOSPHATE; AB-INITIO; PART; P-31; RESONANCE; C-13; BOND; DEPENDENCE; SPECTRA;

D O I：

10.1080/10426500902953979

中图分类号：

O61 [无机化学];

学科分类号：

070301 ; 081704 ;

摘要：

The effect of electron-withdrawing (EW) and electron-releasing (ER) substituents on the 31P NMR chemical shifts and the structural parameters of a series of tris-(p-X-aryl)selenophosphates is reported in this article. Similarly to O-aryl phosphates and O-aryl thiophosphates, EW groups attached to aromatic rings induce a shielding effect on the 31P NMR signal. After a detailed experimental and theoretical analysis, we confirmed that the selenium atom is the main part responsible for the charge density transfer toward phosphorus through a back-bonding effect. The obtained 1JP-Se values for the complete series agree with this observation. Supplemental materials are available for this article. Go to the publisher's online edition of Phosphorus, Sulfur, and Silicon and the Related Elements to view the free supplemental file.

引用

页码：772 / 784

页数：13

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