Theoretical Study on Cyclopeptides as the Nanocarriers for Li⁺, Na⁺, K⁺ and F⁻, Cl⁻, Br⁻

Table 2

The bond length (nm) and binding energy (kJ·mol⁻¹) of {cyclo(Gly)–X⁻}.

Complex	X–H	N–H	H–Bond	Binding energy
{cyclo(Gly)4–F^−}	0.144	0.108	0.249	394.185
{cyclo(Gly)4–Br^−}	0.228	0.104	0.325	139.792
{cyclo(Gly)4–Cl^−}	0.222	0.104	0.317	115.136
{cyclo(Gly)6–F^−}	0.186	0.102	0.288	541.121
{cyclo(Gly)6–Br^−}	0.244	0.102	0.346	276.245
{cyclo(Gly)6–Cl^−}	0.240	0.102	0.341	219.198
{cyclo(Gly)8–F^−}	0.153	0.107	0.257	531.038
{cyclo(Gly)8–Br^−}	0.230	0.103	0.331	287.230
{cyclo(Gly)8–Cl^−}	0.221	0.103	0.322	246.257