Table 1.

Relative stability of SAP and TSAP of Zr⁴⁺ complexed with p-NO₂Bn-DOTA. The SAP of the corner isomer is calculated to be more stable than the SAP of the side isomer by ΔE = −1.7 kcal/mol and ΔG = −2.5 kcal/mol.

Regioisomer	ΔE (SAP − TSAP) (kcal/mol)	ΔG (SAP − TSAP) (kcal/mol)
Corner	−3.6	−4.9
Side	−1.9	−2.4