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The Effect of Number of Porphyrin Polymer Units on Bandgap for ππ* Conjugation and Charge Transfer System Based on Simulation

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Abstract

This paper discusses the effect of number of units on bandgap for conjugation versus charge transfer system by using a conjugated polymer ([Zn])n and an unconjugated planar push–pull one (AQ–[Zn])n built upon 2,3-anthraquinone and bis(ethynyl)zinc(II)porphyrin. They are supported by DFT and TDDFT calculations, along with some experimental data. The position of the Q-bands is highly adjustable due to the presence of the twisted conformations in ([Zn])n chain.

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Acknowledgements

This work was supported by Talent Scientific Research Fund of LSHU (No. 2016XJJ-010), the 2016 General Project of Education Department of Liaoning Province (No. L2016003) and the Opening Funds of Key Lab of Beifang University of Nationalities (No. 1605).

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Authors and Affiliations

  1. College of Chemistry, Chemical Engineering and Environmental Engineering, Liaoning Shihua University, Fushun, 113001, Liaoning, China

    Sanxiao Zhao, Yingkai Sun, Jie Jiang, Yan Zhang & **aorong Wang

  2. Departement de Chimie, Université de Sherbrooke, Sherbrooke, QC, J1K 2R1, Canada

    Gang Wang

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  1. Sanxiao Zhao
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  2. Gang Wang
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  3. Yingkai Sun
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Correspondence to **aorong Wang.

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Dedicated to Professor Pierre D. Harvey.

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Zhao, S., Wang, G., Sun, Y. et al. The Effect of Number of Porphyrin Polymer Units on Bandgap for ππ* Conjugation and Charge Transfer System Based on Simulation. J Inorg Organomet Polym 27 (Suppl 1), 63–67 (2017). https://doi.org/10.1007/s10904-017-0575-z

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