{"product_id":"a-sar-rationale-of-the-toxicity-of-pcbs-von-nazmul-islam","title":"A SAR Rationale of the Toxicity of PCBs","description":"\u003cp\u003eIn 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.\u003c\/p\u003e\u003cdiv class=\"aw-variant-hidden-subtitle-div\" id=\"aw-variant-subtitle-9783838376707\"\u003e\u003ch3\u003eA Structure-Activity Relationship Rationale of the Toxicity of PCBs in terms of the MO and DFT  Descriptors\u003c\/h3\u003e\u003c\/div\u003e","brand":"Autorenwelt Shop","offers":[{"title":"Softcover - 9783838376707","offer_id":39498910007389,"sku":"9783838376707","price":49.0,"currency_code":"EUR","in_stock":true}],"thumbnail_url":"\/\/cdn.shopify.com\/s\/files\/1\/0940\/0622\/files\/7800253c-3820-4709-9a59-15b9a37380e8.jpg?v=1757657065","url":"https:\/\/shop.autorenwelt.de\/products\/a-sar-rationale-of-the-toxicity-of-pcbs-von-nazmul-islam","provider":"Autorenwelt Shop","version":"1.0","type":"link"}