Impact of conformation on the dipole moment of bis-triarylamine derivatives

M. Malagoli, M. Manoharan, B. Kippelen, Jean-Luc Bredas*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

32 Scopus citations

Abstract

The impact of conformation and substitution on the geometric and electronic properties of derivatives is evaluated from the results of quantum-mechanical calculations performed at the Hartree-Fock semiempirical and density functional theory levels. Special attention is paid to the evolution of the dipole moments and ionization potentials, which are key parameters that can affect the transport properties in these materials.

Original languageEnglish (US)
Pages (from-to)283-290
Number of pages8
JournalChemical Physics Letters
Volume354
Issue number3-4
DOIs
StatePublished - Mar 12 2002

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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