Analysis of chemical reactivity of aminocyclopyrachlor herbicide through the Fukui function
We have calculated global and local DFT reactivity descriptors for aminocyclopyrachlor herbicide at the MP2/6-311++G (2d,2p) level of theory in the aqueous phase. Global reactivity descriptors such as ionization energy, molecular hardness, electrophilicity, and total energies were calculate...
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| Format: | Article |
| Language: | English |
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Serbian Chemical Society
2015-01-01
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| Series: | Journal of the Serbian Chemical Society |
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| Online Access: | http://www.doiserbia.nb.rs/img/doi/0352-5139/2015/0352-51391500008M.pdf |