Polarized Raman Spectroscopy of Oligothiophene Crystals To Determine Unit Cell Orientation
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- 作者：John C. Heckel ; Andrew L. Weisman ; Severin T. Schneebeli ; Michelle Lynn Hall ; Leif J. Sherry ; Sarah M. Stranahan ; Kateri H. DuBay ; Richard A. Friesner ; Katherine A. Willets
- 刊名：The Journal of Physical Chemistry A
- 出版年：2012
- 出版时间：June 28, 2012
- 年：2012
- 卷：116
- 期：25
- 页码：6804-6816
- 全文大小：656K
- 年卷期：v.116,no.25(June 28, 2012)
- ISSN：1520-5215
文摘
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.