Abstract

Rabia Tazi, Hamza El Hadki, Mohammed Salah, Abdallah Zrineh, Mohammed El Azzouzi and Najia Komiha

DOI : http://dx.doi.org/10.13005/ojc/340306

Quantum chemical calculations were performed on amitrole used as herbicide in agriculture to investigate its interaction with humic substances which are the main components of soil organic matter. They contain carboxylic, phenolic, amine and quinonic groups as well as specific structural configurations. Global and local reactivity have been studied to predict reactive centers and to determine the favorable site for interaction with surface. The results suggest us that hydrogen bonds are formed between this compound and the amino acids of soil organic matter. The effect of water as solvent is considered since adsorption of pesticide commonly occurs in aqueous environment.

Amitrole; DFT; Herbicide; Quantum Chemical Calculations; Reactivity Indices

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