Abstract
Perfluorophenyl antimony(III) and antimony(V) chlorides experimentally scanned earlier for antifungal activity against Aspergillus flavus and Aspergillus niger, and insecticidal activity viz., contact toxicity, stomach toxicity, antifeedant activity and acaricidal activity against Spodoptera litura and Tetranychus urticae of mites. These activities have been theoretically predicted by DFT method using B88-LYP GGA energy functional with DZVP basis set. Comparison of the experimental values and the values obtained by theoretical calculations has been presented pictorially and shows close resemblance. Perfluorophenyl antimony (III) and antimony(V) chlorides have a complex pattern of antifungal and insecticidal activities in both in +3 and +5 oxidation states.
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