A computational study of the chemical reactivity of isoxaflutole herbicide and its active metabolite using global and local descriptors
In this work, the chemical reactivity of isoxaflutole (ISOX) and diketonitrile (DKN) was analyzed at the X/6-311++G(2d,2p) (where X = = B3LYP, M06, M06L and ωB97XD) level of theory, in the gas and aqueous phases. The results indicate that DKN, the active metabolite of ISOX, is more stable than isoxa...
| Main Authors: | , , |
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| Format: | Article |
| Language: | English |
| Published: |
Serbian Chemical Society
2020-01-01
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| Series: | Journal of the Serbian Chemical Society |
| Subjects: | |
| Online Access: | http://www.doiserbia.nb.rs/img/doi/0352-5139/2020/0352-51392000024M.pdf |