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

Table 2

Spin densities on carbons 1, 2, 3, and 4 both in gas phase and water (PCM) solvated.

Molecule	Spin density
	Gas phase				Water phase
	C1	C2	C3	O4	C1	C2	C3	O4
1	0.158	0.200	0.287	0.650	0.199	0.305	0.392	0.356
2	0.200	0.192	0.280	0.650	0.226	0.293	0.394	0.357
3	0.141	0.209	0.280	0.602	0.157	0.299	0.371	0.315
4	0.164	0.201	0.287	0.603	0.171	0.292	0.385	0.316