Reactivity of Alloxydim: Force and Reaction Electronic flux profiles

20 February 2023, Version 1
This content is a preprint and has not undergone peer review at the time of posting.


The Reaction force profile and the electronic reaction flux concepts were explored for Alloxydim and some of its derivatives at B3LYP/6-311G(d,p) level of theory. The exploration was achieved by varying the dihedral angle located nearby the most reactive region. The main objective is to understand the response of the oxime group against this perturbation together with highlighting the intrinsic structural and the electronic reorganization. The results show that the rotation of the dihedral angle triggers the alloxydim to go through three transition states. The first step of the transformation begins by the rupture of the hydrogen bond and is characterized by a pronounced structural reorganization. To return to the same structure in the last step of the process the electronic reorganization are more important. In between, N-O bond goes through different state of the reinforcement and weakening showing the ideal conformer where the oxime fragment might be dissociated.


Reaction Electronic flux
Conceptual DFT


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