ADSORPTION OF THE PESTICIDE METALAXYL ON PHYLLOSILICATE SURFACES BY FIRST PRINCIPLE CALCULATIONS

摘要

Commonly used pesticides can be harmful to people, pets, and the environment, due to the toxicity and carcinogenesis of some pesticides (1). The development of innovative and effective methods for remediation of soil and water contaminated by toxic organic compounds and/or pesticides is a research area of great interest nowadays. Metalaxyl [N-(2,6-dimethylphenyl)-N-(2 methoxyacetyl)-DL-alanine, Methyl ester] is a systemic fungicide that is widely used in agriculture especially for vineyard and rice explotations. The fungicide is a racemic mixture (50:50) of R- and S-enantiomeric forms (Fig. 1), although its fungicidal activity is almost entirely due to the R-enantiomeric form.