Ab-initio calculations of 31P NMR chemical shifts of substituted aryl dialkyl phosphates

被引：4
|
作者：
Pedrosa, MS
Da Silva, JFC
机构：
[1] Univ Fed Rio de Janeiro, Inst Quim, BR-21494900 Rio De Janeiro, Brazil
[2] Univ Grande Rio, ICEN, Nilopolis, RJ, Brazil
[3] UNED, ETFQ, Nilopolis, RJ, Brazil
来源：
PHOSPHORUS SULFUR AND SILICON AND THE RELATED ELEMENTS | 2001年 / 170卷
关键词：
P-31; NMR; structural effects; substituted aryl dialkyl phosphates; molecular orbital; ab-initio;
D O I：
10.1080/10426500108040601
中图分类号：
O61 [无机化学];
学科分类号：
070301 ; 081704 ;
摘要：
The experimental values of P-31 NMR chemical shifts of dialkyl aryl phosphates were compared to the ab-inito calculated values. The consistence of the model that states the delta P-31 NMR chemical shift of phosphoric acid derivatives is mainly governed by symmetry of the electron cloud on the phosphorus atom that would, in turn, be related to the electronegativity of the substituent and the model suggesting the effect of "back bonding" from phosphoryl oxygen to phosphorus atom were both confirmed.
引用
收藏
页码：233 / 246
页数：14
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