Chemical Reactivity of Atrazine Employing the Fukui Function
In the present work we calculated reactivity descriptors for atrazine at MP2/6-311++G(2d,2p)//B3LYP/6-311++G(2d,2p) level in order to analyze its reactivity. Reactivity descriptors such as ionization energy, molecular hardness, electrophilicity, condensed Fukui function and total energies were deter...
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| Veröffentlicht in: | Journal of the Mexican Chemical Society |
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| Hauptverfasser: | , |
| Format: | Artigo |
| Sprache: | Inglês |
| Veröffentlicht: |
Sociedad Química de México
2011
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| Online-Zugang: | https://www.redalyc.org/articulo.oa?id=47521300003 |
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