COMPUTATIONAL INVESTIGATION OF A PHOTO-SWITCHABLE SINGLE-MOLECULE MAGNET BASED ON A PORPHYRIN TERBIUM DOUBLE-DECKER COMPLEX

[摘要]：Based on the finding that the single-molecule magnetic (SMM) property of porphyrin-Tb-III double-decker complexes can be switched by simple protonation and deprotonation, a theoretical consideration of the photo-induced switching of SMM in a porphyrin-quinone dyad was carried out. By using density functional theory (DFT)-based calculations, it was found that in the excited state, the proton transferred structure (*por-QH) is only 1.26 kcal/mol higher in energy than that of the starting structure (*porH-Q), which suggests that proton transfer is possible in the excited state.

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