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.
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Singh, O.P., Singh, A.P., Kumar, A. et al. Ab initio evaluation of oxidation numbers in some substituted benzenes. Proc. Indian Acad. Sci. (Chem. Sci.) 100, 441–446 (1988). https://doi.org/10.1007/BF02840583
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DOI: https://doi.org/10.1007/BF02840583