Abstract
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.
Original language | English |
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Pages (from-to) | 2304-2315 |
Number of pages | 12 |
Journal | Journal of Materials Chemistry |
Volume | 15 |
Issue number | 23 |
DOIs | |
Publication status | Published - 2005 |
Externally published | Yes |