ab initio SCF
Springer Online Journal Archives 1860-2000
Chemistry and Pharmacology
Abstract A computational analysis of the electrostatic potentials of eight halogenated dibenzo-p-dioxins has been carried out at theab initio SCF STO-5G level. It focuses upon the relationships between these potentials and the biological activities of the molecules, including toxicity, aryl hydrocarbon hydroxylase induction and receptor binding. In general, regions of negative potential are found to be associated with the oxygens and with the halogen substituents. Biological activity appears to be related to the presence of an optimum range of negative potentials above the lateral portions of the molecules in conjunction with a weakening of those near the oxygens.
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