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Hydrolysis of Nerve Agents by Model Nucleophiles: A Computational Study
Density functional theory calculations were employed to study the reaction of five nerve agents with model nucleophiles, including EtX(−) and EtXH (X = O, S, Se) for serine, cysteine and selenocysteine, respectively. Calculations at the B3LYP/6-311++G(2d,p) level of theory predict an exothermic reac...
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| Autors principals: | , |
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| Format: | Artigo |
| Idioma: | Inglês |
| Publicat: |
2008
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| Matèries: | |
| Accés en línia: | https://ncbi.nlm.nih.gov/pmc/articles/PMC2572228/ https://ncbi.nlm.nih.gov/pubmed/18538754 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1016/j.cbi.2008.04.026 |
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