Elucidating the Effects of Solvating Sidechains on the Rigidity and Aggregation Tendencies of Conjugated Polymers with Molecular Dynamics Simulations Using DFT - Tight Binding.

08:00 EDT 21st March 2019 | BioPortfolio

Summary of "Elucidating the Effects of Solvating Sidechains on the Rigidity and Aggregation Tendencies of Conjugated Polymers with Molecular Dynamics Simulations Using DFT - Tight Binding."

Poly(phenylene ethynylene) (PPE) and a series of PPE derivatives were studied using Density Functional Theory- Tight Binding in order to generate molecular dynamics simulations in the gas phase. Dihedral angles between adja-cent phenylene units were measured over time to generate a histogram of conjugation lengths where conjugation length was defined by planarity. The average effective conjugation lengths for these polymers were extracted from this data. Notably, it was found that PPE with alkoxy substituents on the phenylene ring of each repeat unit are attributed with causing an increased average conjugation length relative to unsubstituted PPE from 4.7 to 6.4 repeat units. Comparatively, alkyl substituents caused a decrease in conjugation length to 4.5 repeat units. The methods developed here were extended to a wider series of PPE derivatives where a direct link was found between polymer planarity and the electron donating/withdrawing ability of substituents. These results indicate that the solvating sidechains frequently employed in conjugated polymers have an innate effect on the rigidity of the polymer backbone.


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This article was published in the following journal.

Name: The journal of physical chemistry. A
ISSN: 1520-5215


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