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Electronic, optical, and charge transport properties of A-π-A electron acceptors for organic solar cells: Impact of anti-aromatic π structures

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Chinese Chemical Letters 2019年第1期30卷 211-216页

作者： Yan Zeng Ruihong Duan Yuan Guo Guangchao Han Qingxu Li Yuanping Yi School of Science Chongqing University of Posts and Telecommunications CAS Key Laboratory of Organic Solids CAS Research/Education Center for Excellence in Molecular Sciences Institute of Chemistry Chinese Academy of Sciences

Organic solar cells based on acceptor-p-acceptor(A-π-A) electron acceptors have attracted intensive attention due to their increasing and record power conversion efficiencies. To date, almost all of the reported A-π-A electron acceptors are based on aromatic p structures. Here, we have investigated the impact of anti-aromatization of the p-bridges on the optoelectronic properties of A-π-A electron acceptors by(time-dependent) density functional theory. Our calculations show that besides the frontier molecular orbitals corresponding to the aromatic p-bridge based acceptors("aromatic" acceptors),additional and unique occupied and unoccupied frontier orbitals are found for the acceptors based on the anti-aromatic p-bridges("anti-aromatic" acceptors). Moreover, by tuning isomeric structures of the p-bridges(e.g., fusion orientations or linking positions of thiophene moieties), the optical excitation energies for the transition between the additional occupied and unoccupied levels turn to be close to or substantially lower with respect to those for the transition between the "aromatic" frontier orbitals. The optical absorption of the "anti-aromatic" acceptors is thus either stronger or broader than the "aromatic"acceptors. Finally, the reorganization energies for electron transport are tunable and dependent on the p-bridge structures. These results indicate a great potential of "anti-aromatic" electron acceptors in organic photovoltaics.

关键词： A-π-A electron acceptor anti-aromatic structure Strong absorption Reorganization energy Organic solar cells

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3D-NICS Program:A New Theoretical Algorithm to Measure the aromatic/anti-aromatic Nature of Tetrapyrrole Derivatives

3D-NICS Program:A New Theoretical Algorithm to Measure the A...

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中国化学会第四届卟啉与酞菁学术研讨会

作者： Dongdong Qi Beijing Key Laboratory for Science and Application of Functional Molecular and Crystalline Materials Department of ChemistryUniversity of Science and Technology

Based on the three-dimensional nuclear independent chemical shielding（3 D-NICS） theory,a new program was coded at the end of *** early 2017,this program is firstly used to calculate the aromatic/anti-aromatic transferring mechanism in a newly-prepared sandwich rare earth *** the experiment,two mixed（phthalocyaninato）（hemiporphyrazinato） and two homoleptic bis（hemiporphyrazinato） rare earth double-decker complexes have been synthesized and structurally *** EPR and NMR results clarified the protonated nature of these sandwich *** and theoretical calculation results clearly reveal the predominantly aromatic nature of the mixed ring sandwich double-deckers.

关键词： NICS Tetrapyrrole aromatic anti-aromatic

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Dithieno[a,e]pentalene Based Conjugated Polymers： Synthesis and Characterization

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Chinese Journal of Chemistry 2013年第11期31卷 1404-1408页

作者： Chao Hu Qing Zhang School of Chemistry and Chemical Engineering Shanghai Jiao Tong University Shanghai 200240 China

The concept of introducing n-conjugated but anti-aromatic repeating units into conjugated polymers has been explored. The thermal stability, optical and electrochemical properties of dithieno[a,e]pentalenes （DTP） based polymers have been studied. The effect of introducing electron withdrawing repeating units into DTP based poly- mer on the physical properties of polymer has also been investigated. The new polymers showed broad absorption in visible and near-infrared region.

关键词： pentalene conjugated polymer low-bandgap polymer anti-aromatic

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