Bis-aryl substituted dioxaborines as electron-transport materials: A comparative density functional theory investigation with oxadiazoles and siloles

C. Risko, E. Zojer, P. Brocorens, S. R. Marder, J. L. Brédas

Research output: Contribution to journalArticlepeer-review

42 Scopus citations

Abstract

We report on a detailed quantum-chemical comparison of the electronic structures, vertical electron affinities, and intramolecular reorganization energies for bis-aryl substituted dioxaborine, oxadiazole, and silole derivatives. The results indicate that the HOMO and LUMO energies of the substituted compounds can be tuned on the order of 2-3 eV via minor changes in the substitution patterns, with the HOMO and LUMO levels for the dioxaborine derivatives consistently the most energy stabilized. Additionally, large vertical electron affinities and comparable intramolecular reorganization energies confirm that dioxaborine systems are interesting candidates for electron transport materials.

Original languageEnglish
Pages (from-to)151-157
Number of pages7
JournalChemical Physics
Volume313
Issue number1-3
DOIs
StatePublished - Jun 27 2005

Bibliographical note

Funding Information:
This work has been partly supported by the National Science Foundation (through the STC Program under Award DMR-0120967 and Grant CHE-0342321) and the Office of Naval Research.

ASJC Scopus subject areas

  • General Physics and Astronomy
  • Physical and Theoretical Chemistry

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