Журнал "Макрогетероциклы"

Ivan N. Meshkov,^a@ Alexander G. Martynov,^a Aslan Yu. Tsivadze,^a,b and Yulia G. Gorbunova^a,b

^aA.N. Frumkin Institute of Physical Chemistry and Electrochemistry of Russian Academy of Sciences, 119071 Moscow, Russia

^bN.S. Kurnakov Institute of General and Inorganic Chemistry of Russian Academy of Sciences, 119991 Moscow, Russia

^@Corresponding author E-mail: ivan.n.meshkov@gmail.com

DOI: 10.6060/mhc190233m

Macroheterocycles 2019 12(2) 143-147

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.