Comparative analysis of complexation of pesticides (fenitrothion, methylparathion, parathion) and their carboxylic ester analogues by β-cyclodextrin. Theoretical semiempirical calculations
- Coscarello, E. N.
- Barbiric, Dora Ana Josefina
- Castro, Eduardo Alberto
- Vico, Raquel Viviana
- Bujan, Elba Ines
- Hoyos, Maria Rita Micaela
DOIAbstract
The complexation by β-cyclodextrin (β-CD) of three organophosphorus pesticides, fenitrothion, parathion and methylparathion, and of their carboxylic ester analogues was analyzed using PM3 and molecular mechanics methods. The objective was to elucidate structural features and energy changes that accompany the complexation and could possibly affect the hydrolysis process, which is catalyzed by β-CD in the case of carboxylic esters but inhibited for the pesticides, in alkaline medium. The complexation of fenitrothion was further explored, since experiments proved its hydrolysis is relatively less inhibited and progresses mainly through a different pathway than that usually accepted. The results of this study show that complex structures involv...
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