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Effect of electronic acceptor segments on photophysical properties of low-band-gap ambipolar polymers.

ABSTRACT: Stimulated by a recent experimental report, charge transfer and photophysical properties of donor-acceptor ambipolar polymer were studied with the quantum chemistry calculation and the developed 3D charge difference density method. The effects of electronic acceptor strength on the structure, energy levels, electron density distribution, ionization potentials, and electron affinities were also obtained to estimate the transporting ability of hole and electron. With the developed 3D charge difference density, one visualizes the charge transfer process, distinguishes the role of molecular units, and finds the relationship between the role of DPP and excitation energy for the three polymers during photo-excitation.

SUBMITTER: Li Y

PROVIDER: S-EPMC3556892 | biostudies-literature | 2013

REPOSITORIES: biostudies-literature

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Effect of electronic acceptor segments on photophysical properties of low-band-gap ambipolar polymers.

Li Yuanzuo Y Cui Jingang J Zhao Jianing J Liu Jinglin J Song Peng P Ma Fengcai F

TheScientificWorldJournal 20130110

Stimulated by a recent experimental report, charge transfer and photophysical properties of donor-acceptor ambipolar polymer were studied with the quantum chemistry calculation and the developed 3D charge difference density method. The effects of electronic acceptor strength on the structure, energy levels, electron density distribution, ionization potentials, and electron affinities were also obtained to estimate the transporting ability of hole and electron. With the developed 3D charge differ ...[more]

PMID: 23365549

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Project description:In order to develop new organic materials for optoelectronic applications, a fundamental understanding of the electronic properties of specific chromophore combinations must be realized. To that end, we report "model" acceptor (A)-acceptor' (A')-acceptor (A) triads in which the pendants (A') we selected are well-known components of organic optoelectronic applications. Our pendants are sandwiched between two dialkoxyphenazine (A) through an alkyne bond. The A' was systematically increased in electron-deficiency from benzothiadiazole (BTD-P) to naphthalene diimide with octyl (NDI-O-P) or ethylhexyl groups (NDI-EH-P) to perylene diimide with ethylhexyl (PTCDI-EH-P) to assess changes in the electronic properties of the resultant molecules. Characterizations were performed using both experimental and theoretical methods. From optical and cyclic voltammetry, we found that the electron deficiency of each pendant was directly correlated to the energy level of the lowest unoccupied molecular orbital (E LUMO). When examining the simple molecular orbital diagrams produced at the B3LYP/6-31G* level of theory, the LUMOs were, as expected, primarily localized on the more electron-deficient pendants. In terms of the energy level of the highest occupied molecular orbital (E HOMO), the numerical values obtained experimentally also correlated with values obtained computationally. Attempting to construct a simplified model that would explain these correlated values was not as readily apparent, given the disparate physical characteristics of these compounds. For example, BTD-P and NDI-O-P/NDI-EH-P achieved planarity when computationally optimized, but PTCDI-EH-P adapted a "buckled" geometry on the central PTCDI, consequently forcing the attached phenazines out-of-plane. The title compounds showed solvent polarity-dependent fluorescence, which is indicative of intramolecular charge transfer. In conjunction with our theoretical study, the current system can be viewed as an extension of donor-acceptor-donor systems. Thermal properties characterized by differential scanning calorimetry revealed that reversible phase transitions were only observed for BTD-P. In addition, BTD-P was found to be an efficient gelator in 1,1,1-trichloroethane and toluene. The other compounds in this study did not form gels in any of the solvents tested, which may have been a result of the alkyl groups on the pendants hampering the fibrillation process.

Dataset Information

Effect of electronic acceptor segments on photophysical properties of low-band-gap ambipolar polymers.

Publications

Effect of electronic acceptor segments on photophysical properties of low-band-gap ambipolar polymers.

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