Stability of some Organophosphorus Pesticides in Water | ||
| Journal of University of Babylon | ||
| Article 1, Volume 20, Issue 4, October 2012, Pages 1248-1258 | ||
| Authors | ||
| Mohanned J. Al-anber; Kadhmia W. M. Al-Ghezzy; Luma J. M. Al-anber | ||
| Abstract | ||
| Quantum mechanical calculations were carried out to study the molecular geometry and electronic structure of organophosphorus pesticides compounds (dichlorvos, meinphos and parathion). The parathion is more stable, needs low heat of formation, and has more activity and low toxicity compared to the others. The strongest reactivity effect with LUMO was predicted for parathion bearing the benzene ring and sulfur atom of parathion. The molecule of water shows affects on HOMO and LUMO energies. The spatial distribution of HOMO and LUMO compresses and disappears around some atoms for each pesticide due to the water effect. We have been found that only the parathion spatial distribution extends and increases in HOMO and LUMO case. Dichlorvos was more hydrolysis in water. The magnetic field strength has attenuations on the binding energies between dichlorvos and water, while due to other pesticides there increases with the meinphos and parathion | ||
| Keywords | ||
| Pesticide; HOMO; LUMO; Toxicity; Molecular quantum; QSAR; Reactivity | ||
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