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A SAR Rationale of the Toxicity of PCBs


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  • Product Description

In this work, within the DFT framework, the chemical reactivity descriptors are evaluated and they are used to correlate the toxic nature of some Polychlorinated biphenyls. We have used semi- empirical AM1 procedure, to compute the orbital energies (HOMO, LUMO). The Ionization energies and electron affinities are calculated using the Koopmans theorem. The hardness and the electronegativity of the PCBs are calculated using the Parr Pearson formula. The electrophilicity index was calculated using the formula of Parr et al. We have plotted the computed hardness values with the observed pIC value and have found a good correlation.

Product Specifications
SKU :COC27991
AuthorNazmul Islam
Number of Pages96
Publishing Year6/25/2010
Edition1 st
Book TypePhysical chemistry
Country of Manufacture
Product BrandLAP LAMBERT Academic Publishing
Product Packaging InfoBox
In The Box1 Piece
Product First Available On ClickOnCare.com2015-07-29 00:00:00