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Molecular design strategy. (A) Molecular structures of ThT, AH-1, AH-2, AH-3, and AH-4. (B) Calculated vertical ionization energies (VIE, eV) of donors D1-D3 and calculated vertical electron affinities (VEA, eV) of acceptors A1-A3. (C) Calculated potential energy surface of AH-2 as a function of θ2 in water. (D) HOMOs and LUMOs of AH-2 in the LE and TICT states in water.
