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Selected MO plots for N1 (A–D) and AG7088 (E and F) in vacuum system. All hydrogens were hidden for a best visualization. (A) N1: HOMO–PM3MM; (B) N1: LUMO–PM3MM ; (C) N1: HOMO–B3LYP/6-31G(d); (D) N1: LUMO–B3LYP/6-31G(d); (E) N3: HOMO–B3LYP/6-31G(d); (F) N3: LUMO–B3LYP/6-31G(d); (G) AG7088 HOMO–B3LYP/6-31G(d); (H) AG7088 LUMO–B3LYP/6-31G(d).
