The mechanism of the reductive dehalogenation of 3-chloro-2,4,5,6-tetrafluoropyridine has been considered in terms of quantum-chemical analysis of the potential energy surface (PES) for its daughter radical anion (RA). We analyzed PES sections along the coordinates of the RA fragmentation through the loss of a halide ion. Based on DFT calculations, a model has been built that included the solvent reorganization during the RA decomposition. The model enabled us to describe the change of the RA decay channel with an increase in solvent polarity which was found by V.P. Krasnov and V.E. Platonov, 2000. The change is due to a difference in the fine mechanisms of C-F and C-Cl bond cleavage.

从其子自由基阴离子（RA）的势能面（PES）的量子化学分析的角度考虑了3-氯-2,4,5,6-四氟吡啶的还原脱卤机理。我们通过卤离子的丢失沿RA片段的坐标分析了PES截面。基于DFT计算，已建立了一个模型，其中包括RA分解过程中的溶剂重组。该模型使我们能够描述VP Krasnov和VE Platonov在2000年发现的，随着溶剂极性增加而导致的RA衰变通道的变化。这种变化是由于CF和C-Cl键断裂的精细机理不同所致。 。