Towards an understanding of structure-property relationships in hole-transport materials: The influence of molecular conformation on oxidation potential in poly(aryl) amines

PJ Low, MAJ Paterson, DS Yufit, JAK Howard, JC Cherryman, DR Tackley, R Brook, Bev Brown

Research output: Contribution to journalArticle

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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.

Original languageEnglish
Pages (from-to)2304-2315
Number of pages12
JournalJournal of Materials Chemistry
Issue number23
Publication statusPublished - 2005
Externally publishedYes

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