Chemistry Letters
Online ISSN : 1348-0715
Print ISSN : 0366-7022
ISSN-L : 0366-7022
Theoretical Prediction of the 31P NMR Chemical Shift of the Hexa-Coordinate Phosphorus Intermediate for the Phosphoryl Ester Exchange and N→O Migration Reactions of Dimethyloxyphosphoryl-Threonine
Chang-Guo ZhanSuehiro Iwata
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1997 Volume 26 Issue 1 Pages 3-4

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Abstract

Ab initio GIAO magnetic shielding calculations have been carried out on the hexa-coordinate phosphorus intermediate and the corresponding reactant and product for the N→O migration reaction of dimethyloxyphosphoryl-threonine. The calculated results lead us to predict that the 31P NMR chemical shift of the hexa-coordinate phosphorus intermediate is −138 ppm, while the 31P chemical shifts of the corresponding reactant and product are 4.9 ppm and −6.6 ppm, respectively.

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© 1997 The Chemical Society of Japan
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