Chemical reactivity profiles of two selected polychlorinated biphenyls

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

Full text not available from this repository.

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

Repository Staff Only: item control page