Reactivity of alloxydim herbicide: force and reaction electronic flux profiles

The reaction force profile and the electronic reaction flux 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 influences 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 first 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.

Automated summary

This study investigates the impact of rotating the most reactive oxime bond on the properties of the molecule and the induction of electronic reorganization. Results reveal that the rotation of this bond triggers three transition states for alloxydim, with the first step characterized by hydrogen bond rupture and structural reorganization, and the final step involving significant electronic reorganization.