Chem 380.37 Lecture Notes 21

The calculations were performed at the hf6 31gd level

Info iconThis preview shows page 1. Sign up to view the full content.

View Full Document Right Arrow Icon
This is the end of the preview. Sign up to access the rest of the document.

Unformatted text preview: ble 2. The calculations were performed at the HF/6-31+G(d) level of theory in the gas phase and using the continuum solvation method. Table 2. C omparison o f c alculated H F/6-31+G(d) a nd e xperimental i nfrared c arbonyl stretching f requencies. T he s olution p hase f requencies w ere o btained i n a cetonitrile. Molecule Gas P hase Solution P hase Frequency Frequency Frequency Shift –1 –1 (cm ) (cm ) (cm–1) Calc. Exp. Calc. Exp. Calc. Exp. formaldehyde 1787 1746 1766 1723 –21 –23 acetaldehyde 1784 1746 1768 1723 –16 –23 acetone 1769 1737 1755 1713 –14 –24 acrolein 1768 1723 1740 1698 –28 –25 methyl acetate 1766 1761 1752 1741 –14 –20 acetyl chloride 1826 1822 1816 1805 –10 –17 formamide 1741 1740 1695 1702 –46 –38 Notice that in a polar solvent all the carbonyl stretching frequencies decrease. The gas phase calculated and experimental values of the carbonyl stretching frequencies are in good agreement, with the largest percent difference only about 3%. Similar agreement is found for th...
View Full Document

Ask a homework question - tutors are online