Chem 380.37 Lecture Notes 21

More importantly the correct trends in frequency

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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 e am yl et ac et m fo rm ch lo rid e e et at ac hy l in le ro ac on e et ac al de hy de et ac fo rm al de hy de 4 0 Frequency Shift (cm-1) -5 -10 -15 -20 -25 -30 -35 -40 -45 Calc. Exp. -50 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 solvation approach....
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