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ISSN 1998-9539

DFT Evaluation of Reactivity of -Substituted meso-Bromoporphyrins towards Nucleophilic Substitution

Kirill P. Birin,a@ Yulia G. Gorbunova,a,b and Aslan Yu. Tsivadzea,b
Dedicated to Full member of RAS Irina P. Beletskaya on occasion of her Anniversary
aA.N. Frumkin Institute of Physical Chemistry and Electrochemistry RAS, 119071 Moscow, Russia
bN.S. Kurnakov Institute of General and Inorganic Chemistry RAS, 119991 Moscow, Russia
@Corresponding author E-mail:
DOI: 10.6060/mhc180280b
Macroheterocycles 2018 11(2) 150-154
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.


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