Reactivity of alloxydim herbicide: force and reaction electronic flux profiles
Entity
UAM. Departamento de QuímicaPublisher
SpringerDate
2023-09-15Citation
10.1007/s00214-023-03042-4
Theoretical Chemistry Accounts 142.93 (2023): 1-8
ISSN
1432-881X (print); 1432-2234 (online)DOI
10.1007/s00214-023-03042-4Funded by
The work presented was funded by project PID2019-110091GB-I00 and PDC2021-121203-I00 of the Ministerio de Ciencia, Innovación of Spain and by the project Y2020/ EMT-6290 (PRIES-CM) of the Comunidad de Madrid, SpainProject
Gobierno de España. PID2019-110091GB-I00; Gobierno de España. PDC2021-121203-I00Editor's Version
https://doi.org/10.1007/s00214-023-03042-4Subjects
Conceptual DFT; Pesticides; Reaction electronic flux; Reaction force profile; QuímicaRights
© The Author(s) 2023Abstract
The reaction force profle and the electronic reaction fux concepts were explored for the herbicide alloxydim and some of
its derivatives at B3LYP/6-311G(d,p) level of theory. The exploration was achieved by rotating the oxime bond which is
the most reactive region of the molecule. The main objective is to understand how the rotation of this bond infuences the
properties of the molecule and induces an electronic reorganization. The results show that the rotation of the dihedral angle
triggers alloxydim to go through three transition states. The frst step of the transformation begins by the rupture of the
hydrogen bond and is characterized by a pronounced structural reorganization. In the last step of the process the electronic
reorganization is more important
Files in this item
Google Scholar:Villaverde, Juan J.
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Sandín España, Pilar
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Alonso Prados, José L.
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Alcamí Pertejo, Manuel
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Lamsabhi, Al Mokhtar
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