Parthasarathi, R. ; Padmanabhan, J. ; Subramanian, V. ; Maiti, B. ; Chattaraj, P. K. (2003) Chemical reactivity profiles of two selected polychlorinated biphenyls Journal of Physical Chemistry A, 107 (48). pp. 10346-10352. ISSN 1089-5639
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Official URL: http://pubs.acs.org/doi/abs/10.1021/jp035620b
Related URL: http://dx.doi.org/10.1021/jp035620b
Abstract
Global reactivity and local selectivity profiles such as electronegativity, hardness, polarizability, electrophilicity index, condensed Fukui function, and local electrophilic power of a selected polychlorinated biphenyl, viz., 2,2',5,5'-tetrachlorobiphenyl have been calculated using the B3LYP/6-31G∗ method in gas and solution phases in order to gain insight into the toxic nature of this compound and a comparison is also made with 3,3',4,4',5-pentachlorobiphenyl. It is seen that both global and local electrophilicity helps in understanding the overall toxic nature of the system. The significance of the planarity and electron affinity in determining the toxic nature of the polychlorinated biphenyls is now better understood.
| Item Type: | Article |
|---|---|
| Source: | Copyright of this article belongs to American Chemical Society. |
| ID Code: | 6242 |
| Deposited On: | 20 Oct 2010 11:26 |
| Last Modified: | 11 May 2012 11:17 |
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