Bis-aryl substituted dioxaborines as electron-transport materials: a comparative density functional theory investigation with oxadiazoles and siloles
作者： C. Risko , E. Zojer , P. Brocorens , S.R. Marder , J.L. Brédas
DOI: 10.1016/J.CHEMPHYS.2004.12.020
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摘要: 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, silole derivatives. The results indicate that HOMO LUMO compounds can be tuned order 2–3 eV via minor changes in substitution patterns, with levels dioxaborine derivatives consistently most energy stabilized. Additionally, large affinities comparable confirm systems are interesting candidates transport materials.
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