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      Permanent link:
      https://www.ias.ac.in/article/fulltext/jcsc/100/05/0441-0446

    • 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

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