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• W4313481569 abstract "Abstract The vibrational and electronic structures of diruthenium nickel and copper complexes [Ru 2 Ni(dpa) 4 Cl 2 ] 0,1+ and [Ru 2 Cu(dpa) 4 Cl 2 ] 0,1+ were studied by using temperature‐controlled Raman spectroscopy and density functional theory (DFT) calculations. In the neutral species, the Ru−Ru stretching mode ν Ru−Ru was assigned to the 333/325 cm −1 band for the diruthenium Ni/Cu complexes, and this band greatly red shifted to 317/321 cm −1 at high temperatures. In contrast, this ν Ru−Ru band showed no shift in the oxidized forms. The time‐dependent DFT (TD‐DFT) calculations yielded that these complexes in the neutral form, have [Ru 2 ] 5+ [M] 1+ cores with [Ru 2 ] moiety configuration (π*) 2 (δ*) 1 and two low‐lying electronic excited states with [Ru 2 ] 4+ [M] 2+ cores and [Ru 2 ] configurations of (π*) 2 (δ*) 2 and (π*) 3 (δ*) 1 , respectively. The significant red shift of ν Ru−Ru band was explained to thermally access to these two excited states which have [Ru 2 ] 4+ cores and weak Ru−Ru bonding. These two states were resulted from metal‐to‐metal intramolecular charge transfer processes from [Ru 2 ] 5+ [Ni/Cu] 1+ to [Ru 2 ] 4+ [Ni/Cu] 2+ . This charge transfer reaction is prohibited in the oxidized form." @default.
• W4313481569 created "2023-01-06" @default.
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• W4313481569 date "2023-01-02" @default.
• W4313481569 modified "2023-10-18" @default.
• W4313481569 title "Thermoinduced Metal‐to‐Metal Charge Transfer in Trinuclear Metal String Complex Ru₂M(dpa)₄Cl₂ (M=Ni, Cu, dpa=Dipyridylamido)" @default.
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• W4313481569 doi "https://doi.org/10.1002/slct.202203437" @default.
• W4313481569 hasPublicationYear "2023" @default.
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