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Søren Vrønning Hoffmann

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

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  • Duy Duc Nguyen, Roskilde University, Danmark
  • Nykola C. Jones
  • Søren Vrønning Hoffmann
  • Signe H. Andersen, Roskilde University, Danmark
  • Peter W. Thulstrup, Københavns Universitet, Danmark
  • Jens Spanget-Larsen, Roskilde University, Danmark

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 lead to the characterization of several previously unobserved transitions and supports the assumption that BPEB adopts a nearly planar conformation in stretched polyethylene.

OriginalsprogEngelsk
TidsskriftChemical Physics
Vol/bind392
Sider (fra-til)130-135
Antal sider6
ISSN0301-0104
DOI
StatusUdgivet - 2012

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