Theoretical Study about the Effect of Halogen Substitution on the Reactivity of Antitumor 3-Formylchromones and Their Free Radicals

Table 1

Bond dissociation energies (kcal/mol) for compounds 1–4 in gas phase and water solvated (PCM) phase.

Comp	R1	R2	BDE (O-H) gas phase	BDE (O-H) PCM water phase	IC50 (mM) TA3
1	H	H	87.08	87.92	Inactive
2	H	Me	86.81	87.80	Inactive
3	Cl	H	87.64	86.94	0.12 ± 0.003
4	Cl	Me	86.84	86.77	0.12 ± 0.006

Data taken from [27].