Theoretical calculations of the chemical shifts of cyclo[n]phosphazenes for n=2, 3, 4 and 5 (X2PN)n with X = CH3, F, Cl and Br: the effect of relativistic corrections

被引：6

作者：

Alkorta, Ibon ^{[1
]}

Elguero, Jose ^{[1
]}

机构：

[1] CSIC, Inst Quim Med, Juan de la Cierva 3, E-28006 Madrid, Spain

来源：

PHOSPHORUS SULFUR AND SILICON AND THE RELATED ELEMENTS | 2020年 / 195卷 / 04期

关键词：

Cyclo[n]phosphazenes; NMR; GIAO; ZORA; Free-Wilson; MOLECULAR-ORBITAL METHODS; COUPLING-CONSTANTS; GIAO CALCULATIONS; C-13; PHOSPHAZENES; AROMATICITY; P-31; CYCLOTRIPHOSPHAZENES; CYCLOPHOSPHAZENES; APPROXIMATION;

D O I：

10.1080/10426507.2019.1688812

中图分类号：

O61 [无机化学];

学科分类号：

070301 ; 081704 ;

摘要：

Di, tri, tetra and pentacyclophosphazenes substituted on the phosphorus atoms by CH3, F, Cl and Br atoms corresponding to (X2PN)(n) structures have been studied theoretically at the B3LYP/6-311++G(d,p) level. After a brief discussion of their geometries comparing them to those of the conjugated carbocycles, (CH)(n), of the same size, the absolute shieldings calculated with the GIAO and ZORA approximations will be reported. For the Cl and mainly for the Br substituted cyclo[n]-phosphazenes, relativistic corrections are absolutely necessary for P-31 and useful for N-15 chemical shifts.

引用

页码：307 / 313

页数：7

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