Abstract
Ion-induced charge-transfer states in conjugated polyelectrolytes were experimentally investigated by Justin M. Hodgkiss and his co-workers [J Am Chem Soc, 2009, 131(25): 8913]. In this work, charged and neutral conjugated polyelectrolytes were further studied with quantum chemistry methods. The calculation result shows that the absorption spectra are roughly in visible and ultraviolet light regions, and the two absorption peaks are located in the wavelength span 300–400 nm for charged polyelectrolytes. However, in neutral conjugated polyelectrolytes, the peaks of the absorption spectra showed a blue shift compared with those of the charged polyelectrolytes. Charge transfer (CT) properties of the studied compounds were also investigated with both the three-dimensional real-space analysis method of transition and charge difference densities, and the two-dimensional real-space analysis method of transition density matrices based on the simulated absorption spectra. The calculation results revealed the charge transfer in conjugated polyelectrolytes on the excitation states.
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