Synthesis and Redox Properties of Thiophene Terephthalate Building Blocks for Low-Potential Conducting Redox Polymers

Xiao Huang, Li Yang, Jonas Bergquist, Maria Strømme, Adolf Gogoll*, Martin Sjödin

*この研究の対応する著者

研究成果査読

10 被引用数 (Scopus)

抄録

Terephthalate-substituted thiophene derivatives are promising redox-active components for anode materials in lithium-ion batteries. In this study, we present the synthesis of substituted 2-(thiophen-3-yl)terephthalate derivatives (TTDs) as suitable monomers for thiophene-based conducting redox polymers, along with their characterization by electrochemical and spectroscopic techniques. Density functional theory (DFT) calculations, utilizing the universal solvation model based on solute electron density (SMD), were used to predict both the first and the second reduction potentials of these TTDs. The computational results showed good agreement with the experimental data in nonaqueous acetonitrile solvent, with mean absolute errors of 30 and 40 mV for the first and second reduction steps, respectively. Time-dependent (TD) DFT calculations on TTDs indicated terephthalate local transitions at both 200 and 240 nm and charge-transfer transitions above 300 nm by examination of the involved molecular orbitals.

本文言語English
ページ(範囲)27247-27254
ページ数8
ジャーナルJournal of Physical Chemistry C
119
49
DOI
出版ステータスPublished - 2015 12 10
外部発表はい

ASJC Scopus subject areas

  • 電子材料、光学材料、および磁性材料
  • エネルギー(全般)
  • 物理化学および理論化学
  • 表面、皮膜および薄膜

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