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All calculations in ref. [11] were performed with the molecular system formally in the gas phase
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All calculations in ref. [11] were performed with the molecular system formally in the gas phase.
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See ref. [15] regarding synthesis and evaluation of these dyes in working DSSCs
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77953919520
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Calculations were carried out with M05-2X, PBE, and B3LYP functionals using the lacvp*+ basis set; B3LYP-based structures are reported in all figures. The accuracy of these DFT methods is sufficient for our purposes; see details in
-
Calculations were carried out with M05-2X, PBE, and B3LYP functionals using the lacvp*+ basis set; B3LYP-based structures are reported in all figures. The accuracy of these DFT methods is sufficient for our purposes; see details in
-
-
-
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50
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0001213712
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See supporting information for full account of computational procedures and related references
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51
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77953930663
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Those are combined iodide p/p* and iodide CH bond interactions
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Those are combined iodide p/p* and iodide CH bond interactions.
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52
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77953927371
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The structure of the in-solvent (acetonitrile)optimized TPA+, I is fairly close to that of the gas-phase-optimized complex, although elongation of ionic bonds due to solvent effects is expected (see the SI for details)
-
The structure of the in-solvent (acetonitrile)optimized TPA+, I is fairly close to that of the gas-phase-optimized complex, although elongation of ionic bonds due to solvent effects is expected (see the SI for details).
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-
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53
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77953921177
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Although among all C atoms of the phenyl the one at the 4the position has the largest atomic spin density (0.14), I preferably interacts with C atoms at the 2nd and 6th positions (spin densities ca. 0.1), due to their proximity to the N atom with a significantly larger atomic spin density (0.36)
-
Although among all C atoms of the phenyl the one at the 4the position has the largest atomic spin density (0.14), I preferably interacts with C atoms at the 2nd and 6th positions (spin densities ca. 0.1), due to their proximity to the N atom with a significantly larger atomic spin density (0.36).
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54
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77953921785
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Regarding L2, as well as L1, we have found D+, I adducts featuring direct interaction between iodide and the linking group (Figure S3 in the SI). All of those were reliably characterized as higher-energy conformers
-
Regarding L2, as well as L1, we have found D+, I adducts featuring direct interaction between iodide and the linking group (Figure S3 in the SI). All of those were reliably characterized as higher-energy conformers.
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55
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77953917874
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See relevant references in the SI.
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See relevant references in the SI.
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