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ISSN 1998-9539

Quantum-Сhemical Insight into the Reactivity of 5-Bromo-10,20-diaryl-porphyrins towards Nucleophiles

Kirill P. Birin,a@1 Yulia G. Gorbunova,a,b@2 Aslan Yu. Tsivadze,a,b Alla G. Bessmertnykh-Lemeune,c and Roger Guilardc


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
cUniversité de Bourgogne, ICMUB (UMR CNRS 6302), 21078 Dijon Cedex, France

@1Corresponding author E-mail:,
@2Corresponding author E-mail:


Macroheterocycles 2012 5(4-5) 338-342


DOI: 10.6060/mhc2012.121101b


The influence of various 15-substituents in 5-bromo-10,20-diphenylporphyrin onto the energy and localization of frontier orbitals is investigated with DFT at B3LYP/6-31G* level of theory, allowing prediction of nucleophilic meso-amination process.


Supporting Information


mhc2012_t05n4-5_338-342.pdf1.31 MB