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CSJ Journals

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2016, Vol.45, No.6

628-630

Theoretical Estimation of Effect of Conjugation Length and Side Chain in Charge Recombination Process in Poly(para-phenylenevinylene)

Koharu Aikawa 1 , Toru Matsui 1 , Kenji Morihashi 1
1 Department of Chemistry, Graduate School of Pure and Applied Sciences, University of Tsukuba
https://doi.org/10.1246/cl.160157

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Abstract
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We estimated the rate constant of a model consisting of an oligo(para-phenylenevinylene) (OPV) dimer in order to investigate the charge recombination of poly(para-phenylenevinylene) (PPV) using constrained density functional theory (CDFT). It was found that a larger conjugation length and/or the presence of an electron-donating side chain increases the rate constant of PPV derivatives.

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