Theoretical explanation of reactivity and stability of phosphorus(v) porphyrins

Abstract

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 electronwithdrawing 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.