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ISSN 1998-9539

A DFT Study on the Nucleophilic Substitution of NO2-Group in 2-Nitrophthalocyanines

Alexander Yu. Tolbin,a and Larisa G. Tomilovaa,b@


aInstitute of Physiologically Active Compounds RAS, 142432 Chernogolovka, Russia


E-mail: tolbin@newmail.ru


bChemistry Department, Moscow State University, 119991 Moscow, Russia


@Corresponding author E-mail: tom@org.chem.msu.ru


DOI: 10.6060/mhc2011.1.08


The reaction of NO2-group nucleophilic substitution in mononitrophthalocyanines has been studied using quantumchemical calculations (DFT//PBE/TZ2P). The reaction is shown to proceed through the ipso-complex formation due to negligible energetic barrier (0.2 kcal/mol) of the transition state on the 2-σ–-complex → products route.


Keywords: Phthalocyanine, nucleophilic substitution, ipso-complex, DFT.


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