Journal
CHEMISTRY OF MATERIALS
Volume 19, Issue 2, Pages 301-307Publisher
AMER CHEMICAL SOC
DOI: 10.1021/cm062242p
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Funding
- EPSRC [EP/E036244/1] Funding Source: UKRI
- Engineering and Physical Sciences Research Council [EP/E036244/1] Funding Source: researchfish
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The first synthesis of the selenium analogue of EDOT, together with its electrochemical polymerization and redox and electronic properties of the resulting polymer, poly(3,4-ethylenediselena)thiophene (PEDST), is reported. The HOMO and LUMO values for the polymer (calculated from cyclic voltammetry experiments) are -4.8 and -3.3 eV, respectively, whereas the experimental band gap is 1.55 eV. Within the related series of polymersPEDOT, PEDTT, and PEDSTthe selenium analogue has a significantly lower LUMO value than the oxygen or sulfur derivatives (by ca. 0.55 eV). Quantum chemical calculations on trimers ((EDXT)(3), where X = O, S, or Se) show that the most planar conformation within the conjugated chain is achieved by EDOT systems. However, the calculated energy of a fixed planar conformation for PEDST is 13.9 kJ mol(-1) lower than the corresponding unconstrained conformer, indicating that a planar structure is preferred; this data corroborates the lower experimental band gap observed for PEDST (1.55 eV) compared to PEDTT (2.19 eV).
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