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Orbital energy level and the HOMO, SOMO, and LUMO phases of the optimized 11a–Metal complexes.
Orbital energy (eV), εhomo, εlumo, or εsomo of 11a–Al3+ (A), 11a–Cu2+ (B), and 11a–La3+ (C); At the B3LYP/6-31G(d) level for 11a–Al3+ (εhomo= −2.48 and εlumo = 2.03) and UB3LYP/6-31G(d) level for 11a–Cu2+ (εsomo = 1.41 and εlumo = 4.50). At the B3LYP/lanL2DZ level for 11a–La3+ (εhomo = 5.78 and εlumo = 5.85).
