Twisting and bending photo-excited phenylethynylbenzenes - a theoretical analysis.

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ID: 106056
2020
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Ranked #39 of 184 articles by views in Physical chemistry chemical physics : PCCP

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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.
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hodecker2020twistingphysical Use this key to autocite in the manuscript while using SciMatic Manuscript Manager or Thesis Manager
Authors Hodecker, Manuel;Driscoll, Alexis M;Bunz, Uwe H F;Dreuw, Andreas;
Journal Physical chemistry chemical physics : PCCP
Year 2020
DOI
10.1039/d0cp01662d
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