Yadav, L. S. ; Singh, O. P. ; Yadav, P. N. S. ; Yadav, J. S. (1987) Bond orders, valence indices and oxidation numbers of some isomeric chlorobenzenes Journal of Molecular Structure: Theochem, 151 . pp. 227-232. ISSN 0166-1280
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Official URL: http://www.sciencedirect.com/science/article/pii/0...
Related URL: http://dx.doi.org/10.1016/0166-1280(87)85059-5
Abstract
Bond orders, valence indices and oxidation numbers have been calculated for some isomeric chlorobenzenes at ab initio level using minimal basis set. A good correlation has been found between bond orders and Mulliken overlap populations. The ab initio computed bond orders and valence indices are pretty close to their corresponding classical values. The addition of the oxidation numbers of atoms in a neutral molecule was found to be zero, also in agreement with classical concepts.
| Item Type: | Article |
|---|---|
| Source: | Copyright of this article belongs to Elsevier Science. |
| ID Code: | 58742 |
| Deposited On: | 02 Sep 2011 03:06 |
| Last Modified: | 02 Sep 2011 03:06 |
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