Autorenfreundlich Bücher kaufen?!
Beschreibung
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.
A Structure-Activity Relationship Rationale of the Toxicity of PCBs in terms of the MO and DFT Descriptors
Details
| Verlag | LAP LAMBERT Academic Publishing |
| Ersterscheinung | 25. Juni 2010 |
| Maße | 22 cm x 15 cm x 0.6 cm |
| Gewicht | 161 Gramm |
| Format | Softcover |
| ISBN-13 | 9783838376707 |
| Seiten | 96 |
Schlagwörter
Bekannt durch
