• Fulltext


        Click here to view fulltext PDF

      Permanent link:

    • Keywords


      Oxidation numbers; substituted benzenes; ab initio SCF theory

    • Abstract


      Giambiagi’s definition of oxidation number of an atom in a molecule has been applied successfully in theab initio SCF theory to calculate oxidation numbers using STO-3G and 4–31G basis sets for some substituted benzenes involving -F, -OH, -CH3 and -NH2 as substituents. The present study suggests that the oxidation numbers also seem to be indicative of their orientational behaviour like the net atomic charges.

    • Author Affiliations


      O P Singh1 A P Singh1 Ajai Kumar1 2 L S Yadav3 J S Yadav3

      1. Department of Physics, Maharani Lai Kunwari (P.G.) College, Balrampur - 271 201, India
      2. Department of Physics, Lal Bahadur Shastri College, Gonda - 271 001, India
      3. Department of Physics, Banaras Hindu University, Varanasi - 221 005, India
    • Dates

  • Journal of Chemical Sciences | News

© 2023-2024 Indian Academy of Sciences, Bengaluru.