Predicting bond dissociation energies of cyclic hypervalent halogen reagents using DFT calculations and graph attention network model

• Yingbo Shao,
• Zhiyuan Ren,
• Zhihui Han,
• Li Chen,
• Yao Li and
• Xiao-Song Xue

Beilstein J. Org. Chem. 2024, 20, 1444–1452, doi:10.3762/bjoc.20.127

• results of this study could aid in estimating the chemical stability and functional group transfer capabilities of hypervalent bromine(III) and chlorine(III) reagents, thereby facilitating their development. Keywords: BDE; cyclic hypervalent halogen reagents; DFT calculation; graph attention network

• ongoing interest in hypervalent halogen chemistry [61][62][63][64][65][66][67][68][69][70][71][72], we are motivated to develop a machine learning model for a broader array of cyclic hypervalent halogen reagents, thereby integrating different halogen centers and making it easier to predict the group

• transfer capacity and chemical stability of different cyclic hypervalent halogen reagents. Results and Discussion We selected five different skeletons and twenty common transfer groups for combination (Figure 2) and calculated their BDEs. Referring to the previous computational studies of hypervalent