Theoretical Explanation of Reactivity and Stability of Phosphorus(V) PorphyrinsстатьяИсследовательская статья
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Дата последнего поиска статьи во внешних источниках: 11 ноября 2019 г.
Аннотация:The reactivity of substituted meso-arylporphyrins towards complexation with phosphorus(V) and stability of the series of P(V) porphyrins was theoretically studied using DFT B3LYP/6-31G** calculations. The influence of both molecular geometry and electronic structure of porphyrins was estimated using calculated data: introduction of electron-withdrawing substituents into porphyrins results in lowering of complexation efficiency and in decrease of general stability of P(V) porphyrin complexes. The obtained results correlate with the previously obtained experimental data and can be used for prediction of reactivity and stability of the novel P(V) porphyrins.