Theoretical Approach of the Adsorption of Herbicide Amitrole on the Soil using DFT Method
| Autor: | Mohammed Salah, Hamza El Hadki, Mohammed El Azzouzi, Najia Komiha, Abdallah Zrineh, Rabia Tazi |
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| Rok vydání: | 2018 |
| Předmět: |
Chemistry
Ornamental horticulture Soil chemistry Industrial chemistry General Chemistry 010501 environmental sciences 010402 general chemistry complex mixtures 01 natural sciences Biochemistry 0104 chemical sciences Elsevier Biobase Adsorption Computational chemistry Drug Discovery Theoretical chemistry Environmental Chemistry 0105 earth and related environmental sciences Material chemistry |
| Zdroj: | Oriental Journal of Chemistry. 34:1240-1248 |
| ISSN: | 2231-5039 0970-020X |
| DOI: | 10.13005/ojc/340306 |
| Popis: | 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. |
| Databáze: | OpenAIRE |
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