THEORETICAL PREDICTION OF THE P-31 NMR CHEMICAL SHIFT OF THE HEXA-COORDINATE PHOSPHORUS INTERMEDIATE FOR THE PHOSPHORYL ESTER EXCHANGE AND N-]O MIGRATION REACTIONS OF DIMETHYLOXYPHOSPHORYL-THREONINE

摘要

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 P-31 NMR chemical shift of the hexa-coordinate phosphorus intermediate is -13S ppm, while the P-31 chemical shifts of the corresponding reactant and product are 4.9 ppm and -6.6 ppm, respectively. [References: 9]