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• W2009377070 endingPage "1045" @default.
• W2009377070 startingPage "1037" @default.
• W2009377070 abstract "The electronic spectra of triple-stranded complexes of Ti(IV) with bis(benzene-o-dithiolato) ligands (H4-L1 = 1,2-bis(2,3-dimercaptobenzamido)ethane; H4-L2 = 1,2-bis(2,3-dimercaptobenzamido)benzene) were investigated at the TD-DFT level of theory employing B3LYP/LANL2DZ. The influence of the nature (aliphatic or aromatic) of the spacer bridging both {Ti(S2C6H3)3} units on the absorptive features of the dinuclear complexes was also studied. B3LYP/LANL2DZ leads to spectra accounting for four absorption bands. At the lowest-energy region, the most important transitions are due to ligand-to-metal charge transfer (LMCT), in which out-of-plane ligand-centered orbitals and titanium-based MOs are involved. In going to the blue-region, a third band was detected with excitations showing an important contribution from ligand-to-ligand charge transfer (LLCT) and indeed, a combined LMCT + LLCT character has been considered. This observation seems to arise from a decrease in the metallic character of the LUMO-derivatives involved in the excitations. The origin of the absorption band at the highest-energy part of the spectrum is assigned to a LLCT. The influence of the nature of the spacer on the molar absorption coefficients (ɛ) for this band has been clearly observed. The complex bearing aliphatic spacer shows ɛ of about 5 E+4 M−1 cm−1, while the one containing an aromatic spacer present a value of ɛ of about 2 E+5 M−1 cm−1." @default.
• W2009377070 created "2016-06-24" @default.
• W2009377070 creator A5083833073 @default.
• W2009377070 date "2011-03-01" @default.
• W2009377070 modified "2023-09-27" @default.
• W2009377070 title "TD-DFT investigation of triple-stranded helicates with bis(benzene-o-dithiolato) ligands" @default.
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• W2009377070 doi "https://doi.org/10.1016/j.saa.2010.12.042" @default.
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