Recovery of the depolarization ratio of single lines from overlapping isotropic and anisotropic Raman profiles and assignment of molecular vibrations, with special reference to toluene and toluene‐<i>d</i>₈

Abstract If a Raman line consists of several overlapping components, any attempt to perform a quantitative analysis of the wavenumber‐dependent depolarization ratio ρ(ν) fails, since ρ(ν) of a composite line is not an additive function of ρ(ν) of its constituents, and for a composite line representing an envelope of i single lines, ρ comp (ν) ≠ ∑ρ i (ν). This situation causes significant difficulties in the analysis of Raman spectra, especially in the case of weak lines (overtones, combination bands, etc.) situated in the close vicinity of strong fundamentals. In this paper, a specific algorithm is employed to recover isotropic and anisotropic Raman profiles. Using toluene and toluene‐ d 8 as examples, it is shown that the ρ(ν) spectra of all components of a composite spectrum can be easily restored, facilitating the assignment of overtones, hot bands, and combination bands. Copyright © 2006 John Wiley &amp; Sons, Ltd.

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