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In the 1H NMR spectrum of 3f, we observed almost all signals at slightly different chemical shifts as compared with the parent compound 2f, except the signal at 5.85 ppm for the proton on the C4 position that disappears in 3f.
Specifically, fasty and tfasty commands were used, which have the advantage that they can tolerate sequence errors and tend to yield longer alignments by including stop codons and frame shifts, as compared to the common BLAST searches.
The propeller twisting of the X·C and C·Y base pairs was 11° and 10°, respectively, representing 23° and 22° shifts as compared with canonical B-DNA, indicating that the cross-linked X·C and C·Y base pairs were not parallel to the neighboring C·G and G·C base pairs.
The etheno or propano proton resonances, shift downfield, compared to their resonances when these lesions adopt the anti conformation, and their chemical shifts as compared to single strands or mononucleotides, consistent with deshielding from neighboring base pairs and the accommodation of 1, N-εdG and PdG in extrahelical orientations.
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The various LNF15 signals are shifted and significantly broadened as compared with the unique LiF resonance, presumably as a result of paramagnetic interactions between the 19F nuclei and unpaired electrons coming from nearby Ni2+ cations, suggesting that F and Ni are within a few angstroms (<5 Å).
The contributions of these residues to the red-shifted absorption were further confirmed by measuring the absorption spectra of the above mutants (S223G, Y231F, and A298S) (Fig. 5g), which though showed slightly larger blue-shifts as compared to the action spectra.
Note that, in case of mixed bilayers, the second layer is shifted as compared to the first layer, see Fig. 9.
For the smallest GNRs with width of 100 nm and below, however, the photocurrent peak is weaker and shifted as compared with the modelled absorption peak.
All the designed derivatives of type 1 show blue shift while most of the type 2 derivatives show red shift as compared to the mer-Alq3.
The 1H resonances of aged solutions showed a consistent downfield shift as compared to the 1H resonances of the fresh solution.
The wavelength range over which the xerogel films are photoconductive is shifted as compared to the PBI alone, showing that the OPV3s are capable of acting as electron-donors.
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