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- W3207525573 abstract "DFT/TD-DFT, NBO and AIM methods were applied to explore the synthetic homo-metallophilic Pt⋅⋅⋅Pt (d8⋅⋅⋅d8) complex (self-assembled by [Pt(C^N^Npyr)(CNPh)]+, HC^N^Npyr = 2-phenyl-6-(1H-pyrazol-3-yl)-pyridine)]) recently reported with good photophysical properties. The calculated geometries and the spectroscopies of the complexes are consistent with the experiment. The strong phosphorescence of experimental observation for Pt-dimer was evidenced by its bigger order of μS1/ΔES1-T1 values (μS1: S0 → S1 transition dipole, ΔES1-T1: splitting energy between the lowest-lying singlet S1 and the triplet excited state T1 states). The phosphorescence spectra are predicted to be blue-shifted under polar solvent water comparing those in gas. The calculated maximal absorption is predominantly characteristic with MLCT/ILCT/LLCT whereas the photophysical spectrum was found to be responsible for the 3MLCT characters in the Pt-dimer. In addition, on the basis of complex Pt-monomer and Pt-dimer, Pd-monomer, Pd-dimer and Pt,Pd-dimer were constructed to investigate the modulation of Pd-substitued on the structure and spectroscopic properties of monomer and dimer [M(C^N^Npyr)(CNPh)]+ complex." @default.
- W3207525573 created "2021-10-25" @default.
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- W3207525573 date "2022-01-01" @default.
- W3207525573 modified "2023-10-18" @default.
- W3207525573 title "The structure and spectroscopic properties of the metallophilic Pt/Pd complexes based on pyridine/pyrazol ligands: A computational investigation" @default.
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- W3207525573 doi "https://doi.org/10.1016/j.ica.2021.120663" @default.
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