Issue 25, 2025

DFT analysis and synthesis of anthracene analogues via zirconocene-mediated dimerization of boron-centered precursors

Abstract

Photovoltaics, light-emitting devices, and organic electronics all depend on carbon π-conjugated systems with boron and nitrogen. A crucial molecule in π-conjugated materials, 9,10-dihydro-9,10-diboraanthracene (DBA) is usually produced from dihalogenated precursors, but its B–C bonds are weak. A novel technique employs bulky aryl substituents to provide steric shielding for the reactive boron centers during dimerization in non-halogenated precursors containing diphenyl zirconocene and aryl bromoboranes. This provides a new method for creating diboranthene compounds and yields stable DBA counterparts. DFT calculations have corroborated the rationale of the chemical pathway.

Graphical abstract: DFT analysis and synthesis of anthracene analogues via zirconocene-mediated dimerization of boron-centered precursors

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Article information

Article type
Paper
Submitted
20 May 2025
Accepted
02 Jun 2025
First published
09 Jun 2025

New J. Chem., 2025,49, 10949-10953

DFT analysis and synthesis of anthracene analogues via zirconocene-mediated dimerization of boron-centered precursors

H. Zhang, Y. Liu, Z. Liu, Y. Wang and W. Ren, New J. Chem., 2025, 49, 10949 DOI: 10.1039/D5NJ02125A

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