Table 3.

Change in Gibbs energy (298 K) for single ring chelator model reactions. Results were obtained from the M06/cc-pVDZ calculations.

Single Ring Chelator Model	ΔG298 (kJ/mol) [CusL(H2O)]2+ + OAc– → [CusL(OAc)]+ + H2O	ΔG298 (kJ/mol) [ZnsL(OAc)]+ + H2O → [ZnsL(OAc)(H2O)]+	ΔG298 (kJ/mol) [ZnsL(H2O)2]2+ + OAc– → [ZnsL(OAc)(H2O)]+ + H2O
s L1	−822.2	−14.9	−825.8
s L2	−800.4	4.0	−
s L3	−833.5	−25.1	−830.6
s L4	−845.9	−23.5	−840.4
s L5	−866.7	−22.5	−849.1