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 importantThe 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, Spai
