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. Author manuscript; available in PMC: 2013 Oct 28.
Published in final edited form as: Phys Chem Chem Phys. 2012 Aug 17;14(40):13861–13871. doi: 10.1039/c2cp41436h

Figure 2. Calculated and measured IR spectra.

Figure 2

Comparison of the measured infrared spectrum (top) for acetophenone [28, 29], the structure of which is shown in the inset, and the spectrum calculated from ab initio density functional theory as outlined in Methods.