Selected parameters at the bond critical points (BCPs) at intermolecular contacts for radicals formed by 5 and 11 (B3LYP/6-311G(d,p)).

Contacts	ρ(r) (a.u.)	∇2ρ(r) (a.u.)	G(r)a(a.u.)	V(r)b(a.u.)	G(r)/|V(r)|	H(r)c(a.u.)	E HB d (kcal mol−1)
5–O3′–RAD
O4′–H⋯O3′	0.0286	0.1034	0.0244	−0.0229	1.0640	0.0015	−7.2
RCP	0.0270	0.1482	0.0322	−0.0274	1.1771	0.0048	−8.6
5–O4′–RAD
O3′–H⋯O4′	0.0274	0.1018	0.0237	−0.0220	1.0794	0.0017	−6.9
RCP	0.0262	0.1415	0.0307	−0.0261	1.1783	0.0046	−8.2
11–O3′–RAD
O4′–H⋯O3′	0.0292	0.1048	0.0248	−0.0235	1.0582	0.0014	−7.4
RCP	0.0274	0.1516	0.0330	−0.0280	1.1769	0.0050	−8.8
11–O4′–RAD
O3′–H⋯O4′	0.0279	0.1031	0.0241	−0.0224	1.0746	0.0017	−7.0
RCP	0.0265	0.1446	0.0314	−0.0267	1.1783	0.0048	−8.4

^aelectron kinetic energy density.

^belectron potential energy density.

^ctotal electron energy density.

^dindividual energies of each hydrogen bond.