Electronic states of 1,4-bis(phenylethynyl)benzene: A synchrotron radiation linear dichroism investigation

Duy Duc Nguyen, Nykola C. Jones, Søren V. Hoffmann, Signe H. Andersen, Peter W. Thulstrup, Jens Spanget-Larsen

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Abstract

The electronic transitions of 1,4-bis(phenylethynyl)benzene (BPEB) were investigated by UV synchrotron radiation linear dichroism (SRLD) spectroscopy in the range 25,000 – 58,000 cm–1 (400 – 170 nm) on molecular samples aligned in stretched polyethylene. The investigation was supported by variable temperature spectroscopy and by quantum chemical calculations in the LCOAO and TD-DFT models. The molecular alignment of BPEB in stretched polyethylene was found to be remarkably efficient, leading to an orientation factor equal to 0.95 for the long molecular axis. The observed band shape depended strongly on the degree of stretching and on temperature. The combined experimental and theoretical evidence leads to the characterization of several previously unobserved transitions and supports the assumption that BPEB adopts a nearly planar conformation in stretched polyethylene.

Original languageEnglish
JournalChemical Physics
Volume392
Issue number1
Pages (from-to)130-135
Number of pages6
ISSN0301-0104
DOIs
Publication statusPublished - 2012

Keywords

  • Oligo-p-phenyleneethynylenes (oPPE)
  • Synchrotron radiation
  • UV absorption
  • Electronic transitions
  • Linear Dichroism
  • Polarization

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