Singh, O. P. ; Singh, A. P. ; Kumar, Ajai ; Yadav, L. S. ; Yadav, J. S. (1988) Ab initio evaluation of oxidation numbers in some substituted benzenes Proceedings of the Indian Academy of Sciences - Chemical Sciences, 100 (5). pp. 441-446. ISSN 0253-4134
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Official URL: http://www.ias.ac.in/j_archive/chemsci/100/4/441-4...
Related URL: http://dx.doi.org/10.1007/BF02840583
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.
| Item Type: | Article |
|---|---|
| Source: | Copyright of this article belongs to Indian Academy of Sciences. |
| Keywords: | Oxidation Numbers; Substituted Benzenes; ab Initio SCF Theory |
| ID Code: | 62809 |
| Deposited On: | 24 Sep 2011 04:22 |
| Last Modified: | 18 May 2016 11:54 |
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