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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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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… Click to show full 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.

Keywords: effect number; bandgap conjugation; transfer system; units bandgap; charge transfer

Journal Title: Journal of Inorganic and Organometallic Polymers and Materials
Year Published: 2017

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