Journal
JOURNAL OF MATERIALS CHEMISTRY
Volume 15, Issue 23, Pages 2304-2315Publisher
ROYAL SOC CHEMISTRY
DOI: 10.1039/b417962e
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The influence of molecular conformation on the oxidation ( ionisation) potential and electronic structure associated with several TPD-style hole transport materials has been assessed through a combination of single crystal X-ray diffraction, electrochemical and spectroelectrochemical methods and DFT calculations. The introduction of methyl groups can be used to tune the ionisation potential of these molecular species through a combination of electronic (inductive) and thermodynamic effects, while the conformation of the biphenyl portion of the molecular framework is found to play the greatest role in determining the Marcus-type reorganisation energy associated with the charge transport process on the molecular level.
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