Determination of the relative stability of the two diastereomers of special functionalized phosphonates in the presence of pyrrole: a computational study

Stability of the two possible products of the special functionalized phosphonates synthesized by the reaction between triphenylphosphite, dimethyl acetylenedicarboxylate and pyrrole has been theoretically investigated. The results showed that compound 5a, b is more stable than 4a, b while, stability in compound 5c and 4c is little difference. The results were consistent with the obtained experimental data from NMR spectroscopy.