Novel Method for Quantifying Molecular Orientation by Polarized Raman Spectroscopy: A Comparative Simulations Study

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Abstract:

Polarized Raman spectroscopy is widely used to quantify the level of molecular orientation of various types of materials. By using a simplified procedure we call the depol (depolarization) constant (DC) method, since it assumes that the depolarization ratio is a constant. However, our ability to quantify orientation by using the DC method is often limited by the need for a completely isotropic sample showing the same chemical and phase composition as the oriented sample of interest to obtain information on the depolarization ratio. In this paper, we propose a new method for orientation quantification, the most probable distribution (MPD) method, based on the hypothesis that the population distribution is the most probable one. In contrast to the conventional DC procedure, this new method does not require knowledge of the depolarization ratio and eliminates the assumption that it does not evolve on orientation. Simulations show the wide applicability of the MPD method for large sections of the 〈P 2〉 〈P 4〉 diagram, especially for coordinates that are most likely to be observed in experimental conditions. They also highlight the significant inaccuracies produced by the conventional DC method due to depolarization ratio errors.

Keywords: Depolarization ratio; Molecular orientation; Raman spectroscopy; Simulation

Document Type: Research Article

DOI: http://dx.doi.org/10.1366/12-06879

Affiliations: Department of Chemistry, Centre for Self-Assembled Chemical Structures, University of Montreal, Montreal, Quebec, Canada H3C 3J7

Publication date: April 1, 2013

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