Ab initio evaluation of oxidation numbers in some substituted benzenes |
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| Authors: | O P Singh A P Singh Ajai Kumar L S Yadav and J S Yadav |
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| Institution: | (1) Department of Physics, Maharani Lai Kunwari (P.G.) College, 271 201 Balrampur, India;(2) Department of Physics, Banaras Hindu University, 221 005 Varanasi, India;(3) Present address: Department of Physics, Lal Bahadur Shastri College, 271 001 Gonda, India |
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| 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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| Keywords: | Oxidation numbers substituted benzenes ab initio SCF theory |
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