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 Guilard^c

^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: kirill.birin@gmail.com,
^@2Corresponding author E-mail: yulia@igic.ras.ru

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

References

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