A computational study of the chemical reactivity of isoxaflutole herbicide and its active metabolite using global and local descriptors

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...

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Bibliographic Details
Main Authors: Mendoza-Huizar Luis H., Rios-Reyes Clara H., Zuñiga-Trejo Hector
Format: Article
Language:English
Published: Serbian Chemical Society 2020-01-01
Series:Journal of the Serbian Chemical Society
Subjects:
isoxaflutole
diketonitrile
fukui function
Online Access:http://www.doiserbia.nb.rs/img/doi/0352-5139/2020/0352-51392000024M.pdf

Internet

http://www.doiserbia.nb.rs/img/doi/0352-5139/2020/0352-51392000024M.pdf

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