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 Zhan, Suehiro Iwata

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5 Scopus citations

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.

Original languageEnglish
Pages (from-to)3-4
Number of pages2
JournalChemistry Letters
Issue number1
DOIs
StatePublished - 1997

ASJC Scopus subject areas

  • General Chemistry

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