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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.

References:

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