TY - JOUR
T1 - Theoretical prediction of 31P NMR chemical shifts of intermediates in phosphoryl ester exchange and N → O migration reactions of dialkyloxyphosphoryl amino acid
AU - Zhan, Chang Guo
PY - 1999
Y1 - 1999
N2 - Based on a detailed ab initio study on the reaction mechanism of phosphoryl ester exchange and N → O migration reactions of dimethyloxyphosphoryl-threonine, ab initio GIAO magnetic shielding calculations have been carried out on the predicted stable intermediate and the corresponding reactant and product. The 31P NMR chemical shift of the most stable penta-coordinate phosphorus intermediate has been predicted as about -71 ppm. The theoretical results may lead to a possible way to experimentally examine our predictions and to monitor the most stable intermediate during the reaction process.
AB - Based on a detailed ab initio study on the reaction mechanism of phosphoryl ester exchange and N → O migration reactions of dimethyloxyphosphoryl-threonine, ab initio GIAO magnetic shielding calculations have been carried out on the predicted stable intermediate and the corresponding reactant and product. The 31P NMR chemical shift of the most stable penta-coordinate phosphorus intermediate has been predicted as about -71 ppm. The theoretical results may lead to a possible way to experimentally examine our predictions and to monitor the most stable intermediate during the reaction process.
KW - P NMR chemical shift
KW - Phosphorylated amino acid
KW - Reaction mechanism
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U2 - 10.1080/10426509908546330
DO - 10.1080/10426509908546330
M3 - Article
AN - SCOPUS:4243741764
SN - 1042-6507
VL - 144-146
SP - 655
EP - 658
JO - Phosphorus, Sulfur and Silicon and Related Elements
JF - Phosphorus, Sulfur and Silicon and Related Elements
ER -