Synthesis, crystal structure, and luminescence of a heterotrinuclear Cu2Cd complex containing macrocyclic oxamide and thiocyanate ligands

Fan, Lan-Lan; Sun, Yan‐Qiong; Xu, Yanyan; Gao, Dong‐Zhao

doi:10.1134/s1070328410090046

Cited by 3 publications

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“…TBA binds with the S13 atom of one of the axial NCS ligands via its H atom in the butyl group. The intermolecular S13···H distance is 2.706 Å, which is smaller than the net van der Waals radii of the binding atoms, 3.00 Å, indicating the formation of an intermolecular hydrogen bond . As listed in Table , this bonding elongates the Ru–N7 bond, but narrows the Ru–N7–C10 angle compared to 1 0 (Table S1 in the Supporting Information).…”

Section: Resultsmentioning

confidence: 92%

“…The intermolecular S13 3 3 3 H distance is 2.706 Å, which is smaller than the net van der Waals radii of the binding atoms, 3.00 Å, 37 indicating the formation of an intermolecular hydrogen bond. 42 As listed in Table 4, this bonding elongates the RuÀN7 bond, but narrows the RuÀN7ÀC10 angle compared to 1 0 (Table S1 in the Supporting Information). Furthermore, the terminal H atom of the other butyl group interacts with the O atom of the carboxyl group on the central pyridine of the terpyridyl ligand.…”

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Theoretical Study on the Interactions between Black Dye and Iodide in Dye-Sensitized Solar Cells

2011

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Interactions between a carboxylated terpyridyl complex of tris-thiocyanato Ru(II), so-called “black dye”, and iodide ions were studied by using a density functional theory (DFT). All the oxidized linkage isomers [Ru(Htcterpy)(NCS)3] (1), [Ru(Htcterpy)(NCS)2(SCN)] (2 and 3), and [Ru(Htcterpy)(SCN)3] (4), where tcterpy is 4,4′,4′′-tricarboxy-2,2′:6′,2′′-terpyridine, interacted with iodide ions forming a S–I bond via the equatorial NCS ligand for 1 and 2, and the N–I bond via the equatorial SCN for 3 and 4. For both monoiodide and diiodide ions, the interaction strength increased in the order of 3 < 4 < 2 < 1. A two-step interaction with two monoiodides via the equatorial NCS ligand occurred in only isomer 1 with a tetrabutylammonium (TBA), which formed hydrogen bonds with the S atom in one of the axial NCS ligands and with the O atom in the carboxyl group of the central pyridine in the terpydidine ligand. On the basis of the theoretical results, regeneration mechanisms for the oxidized black dye by the I–/I3 – redox couple after electron injection into the TiO2 conduction band in dye-sensitized solar cells, and the effects of the dye isomers and TBA counterion on DSSC performance were discussed.

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confidence: 92%

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confidence: 95%