Polarized Raman spectroscopy of oligothiophene crystals to determine unit cell orientation

The Journal of Physical Chemistry. a
John C HeckelKatherine A Willets

Abstract

Raman spectra were recorded experimentally and calculated theoretically for bithiophene, terthiophene, and quaterthiophene samples as a function of excitation polarization. Distinct spectral signatures were assigned and correlated to the molecular/unit cell orientation as determined by X-ray diffraction. The ability to predict molecular/unit cell orientation within organic crystals using polarized Raman spectroscopy was evaluated by predicting the unit cell orientation in a simulated terthiophene crystal given a random set of simulated polarized Raman spectra. Polarized Raman spectroscopy offers a promising tool to quickly and economically determine the unit cell orientation in known organic crystals and crystalline thin films. Implications of our methodologies for studying individual molecule conformations are discussed.

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Citations

Aug 21, 2015·The Journal of Physical Chemistry Letters·Chen WangMichael J Tauber
Jun 1, 2015·The Review of Scientific Instruments·Patrick J Bisson, James E Whitten
May 12, 2020·The Journal of Physical Chemistry. a·Matthew S BarclayMarco Caricato
Dec 4, 2019·Journal of Chemical Theory and Computation·Matthew S BarclayMarco Caricato

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