DFT evaluation of reactivity of β-substituted meso-Bromoporphyrins towards nucleophilic substitution

Abstract

The electronic structure of 15 model 5-bromoporphyrins was investigated by means of DFT B3LYP method. The comparison of the relative energy and the frontier molecular orbitals localization allowed the elucidation of the influence of the β-substituents electronic origin onto the electronic structure of the molecule. The obtained data is valuable for the evaluation of the relative reactivity of the 5-bromoporphyrins in the nucleophilic substitution reactions.