A SAR Rationale of the Toxicity of PCBs: A Structure-Activity Relationship Rationale of the Toxicity of PCBs in terms of the MO and DFT Descriptors - Couverture souple

Islam, Nazmul

 
9783838376707: A SAR Rationale of the Toxicity of PCBs: A Structure-Activity Relationship Rationale of the Toxicity of PCBs in terms of the MO and DFT Descriptors
Couverture souple
ISBN 10 : 3838376706 ISBN 13 : 9783838376707
Editeur : LAP LAMBERT Academic Publishing, 2010

Synopsis

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.

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Présentation de l'éditeur

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.

Biographie de l'auteur

Nazmul Islam submitted his PhD thesis in 2010 and already made good number of publications in various prestigious international peer reviewed journals.He is currently a Lecturer at the Techno Global-Balurgaht. Acted as a Coordinator,visiting faculty,and counselor of various PG and UG Colleges.

Les informations fournies dans la section « A propos du livre » peuvent faire référence à une autre édition de ce titre.

Éditeur
LAP LAMBERT Academic Publishing
Date d'édition
2010
Langue
anglais
ISBN 10 
3838376706
ISBN 13 
9783838376707
Reliure
Broché
Nombre de pages
96
Coordonnées du fabricant
non disponible
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