Twisting and bending photo-excited phenylethynylbenzenes

• Verfasst von: Hodecker, Manuel [VerfasserIn]
• Verfasst von: Bunz, Uwe H. F. [VerfasserIn]
• Verfasst von: Dreuw, Andreas [VerfasserIn]
• Titel: Twisting and bending photo-excited phenylethynylbenzenes
• Titelzusatz: a theoretical analysis
• Verf.angabe: Manuel Hodecker, Alexis M. Driscoll, Uwe H.F. Bunz and Andreas Dreuw
• E-Jahr: 2020
• Jahr: 24 Apr 2020
• Umfang: 8 S.
• Fussnoten: Gesehen am 22.07.2020
• Titel Quelle: Enthalten in: Physical chemistry, chemical physics
• Ort Quelle: Cambridge : RSC Publ., 1999
• Jahr Quelle: 2020
• Band/Heft Quelle: 22(2020), 18, Seite 9974-9981
• ISSN Quelle: 1463-9084
• DOI: doi:10.1039/D0CP01662D
• Datenträger: Online-Ressource
• Sprache: eng
• K10plus-PPN: 1725313626

Abstract

Oligo(phenylethynyl)benzenes are a family of compounds that exhibit a rich photochemistry changing dramatically with different orientation of a phenyl group in the molecule. Quantum-chemical calculations have been performed to investigate different members of this family of compounds and compared to previous experimental and theoretical studies. 1,4-Bis(phenylethynyl)benzene (BPEB) has different optical properties than its smaller relative diphenylacetylene; however, upon twisting an outer phenyl ring of BPEB, its photochemistry becomes very similar. Fluorine substituents at the central benzene ring are shown to have only small effects on the optical properties of BPEB.