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

doi:10.1016/j.chemphys.2004.12.020

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

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43 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 language	English
Pages (from-to)	151-157
Number of pages	7
Journal	Chemical Physics
Volume	313
Issue number	1-3
DOIs	https://doi.org/10.1016/j.chemphys.2004.12.020
State	Published - 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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10.1016/j.chemphys.2004.12.020

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

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.",

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AU - Risko, C.

AU - Zojer, E.

AU - Brocorens, P.

AU - Marder, S. R.

AU - Brédas, J. L.

N1 - 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.

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AB - 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.

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

Abstract

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