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 - Tapa blanda

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
Tapa blanda
ISBN 10: 3838376706 ISBN 13: 9783838376707
Editorial: LAP LAMBERT Academic Publishing, 2010

Sinopsis

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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Reseña del editor

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.

Biografía del autor

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.

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Editorial
LAP LAMBERT Academic Publishing
Año de publicación
2010
Idioma
Inglés
ISBN 10 
3838376706
ISBN 13 
9783838376707
Encuadernación
Tapa blanda
Número de páginas
96
Contacto del fabricante
no disponible
Persona responsable
no disponible