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Unformatted text preview: e solution phase calculated and experimental frequencies. More
importantly, the correct trends in frequency shifts are observed even with a relatively low level of theory and a rather
crude solvation model. The calculated and experimental frequency shifts in solvent are shown in Figure 6. id
de 4 0 Frequency Shift (cm-1) -5
Figure 6. Frequency shifts in acetonitrile for carbonyl stretches. Improvements t o C ontinuum S olvation M odels
Improvements to the continuum solvation model are sometimes made to account for the effects of hydrogen bonding.
In such situations, a small number of water molecules that directly hydrogen bond to the species of interest are
included explicitly in the molecular orbital calculation. Then, the rest of the solvent is treated using a continuum
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- Fall '13