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note
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By TD-DFT calculation, the lowest energy transitions were evaluated as the HOMO-LUMO transitions for both platinum and palladium complexes as expected. The calculated energies and oscillator strengths were 1.29 eV (960 nm) and 0.0180, and 1.34 eV (930 nm) and 0.0094, for platinum and palladium complexes, respectively. ancy of the calculated and observed transition energies may be attributed to that the calculated models are ions in vacuum while the experiments are performed in the solution containing counter cations. The energies of lone pairs are relatively sensitive to the environments such as the molecular geometries, solvents, and counter ions.
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