Two perylenediimide (PDI) derivatives (FP4TT2T, FP43T) with extended conjugation have been successfully synthesized. Due to the long fused D-A (D: donor, A: acceptor) molecular structures, the PDI-based heteroacenes are rigid...
Three-dimensional non-fullerene acceptors with a spiro core linked with S/Se fused perylene diimides possess appropriate energy levels, twisted molecular configuration and high carrier mobility, leading to a PCE of 6.95% for organic solar cells.
Four different kinds of triarylmethyl radicals (TAMs)— tris(2,4,6‐trichlorophenyl)methyl radical (TTM), perchlorotriphenyl methyl radical (PTM), (3,5‐dichloro‐4‐pyridyl)bis(2,4,6‐trichlorophenyl)methyl radical (PyBTM), and (N‐carbazolyl)bis(2,4,6‐tirchlorophenyl)methyl radical (CzBTM)—are investigated theoretically with regard to their structures and electron transition behaviors. Linear correlation has been found between the spin density of α‐C and the averaged cosine of the torsion angle, with the correlation coefficient satisfied by R2 = .96 by applying the Becke method. The emission energies predicted by PCM‐UBMK/6‐311++G(d,p)//PCM‐UM06‐2X/6‐31+G(d,p) are reliable for TAMs. Interfragment charge transfer (IFCT) analysis reveals the charge transfer behavior during the excitation. The aromaticity of TAMs is evaluated by NICS(1)zz for the first time. Combined with the IFCT analysis results, the NICS(1)zz values of the acceptor on the ground states are found to be highly correlated with the emission wavelength, and R2 is .98 at the PCM‐UB3LYP/6‐31+G(d,p) level, which can be used for emission spectra prediction and molecular design.
The combined Lewis acid Me3SiBr/InCl3 shows unique performance in multireactions. The topology and catalytic properties of Me3SiBr/InCl3 were investigated by DFT method for clarifying the nature of chemical bonds and interactions. Quantum theory of atoms in molecules (QTAIM) analysis showed that the interaction between Me3Si‐halide and In‐trihalide mainly belongs to the closed‐shell interaction. Natural bond order of Br─In is 0.610 in INT_0 while natural bond order of Cl─In in INT_1 is only 0.081 at SMD‐ωB97XD/def2‐SVP level. The coupling reaction mechanism of alcohol and allyltrimethylsilane catalyzed by the complex of Me3SiBr/InCl3 was investigated with DFT method. The combined Lewis acid activates the hydroxyl group by strong coordination to silicone center, which leads to the generation of carbocation. Me3Si+ moiety from the combined Lewis acid is consumed and converts into the side product Me3SiOSiMe3. Furthermore, the reactant allyltrimethylsilane is introduced into the system to bring out the final product, and the complex Me3SiBr/InCl3 is reproduced at the same time. The combined Lewis acid Me3SiBr/InCl3 not only works as the catalyst for the reaction but also involves in the generation of side product.
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