Organic Ir
VRAJESH PATEL
April 20, 2013 TITLE: Structure Elucidation of Organic Compounds Using Infrared Spectrometry and Computer Molecular Models. OBJECTIVES: Using the Spartan Student v5.0.0. Software in computer, determine the absorption frequencies of C=O str., C-H str., and C-H bend in the following molecules: 1. Benzaldehyde 2. Ethyl Benzoate 3. 3-Pentanone 4. Pentanal
* For given unknown Infrared spectra, figure out the compounds based on the absorption frequencies of C=O str., C-H str., and C-H bend. DATA AND RESULTS:
Assignments for unknowns A-D: Spectrum letter: | Compounds | A | 3-Pentanone | B | Ethyl Benzoate | C | Pentanal | D | Benzaldehyde |
Comparison of Observed and Calculated absorption Frequencies: Absorption Description | Experimental v | Calculated v | Scaled v | Benzaldehyde C=O str. | 1716.30 | 1750 | 1579.55 | Benzaldehyde C-H str. | 2978.71 | 2700 | 2437.02 | Benzaldehyde C-H bend | 1377.19 | 1350 | 1218.51 | Ethyl Benzoate C=O str. | 1724.94 | 1750 | 1579.55 | Ethyl Benzoate C-H str. | 0 | 0 | 0 | Ethyl Benzoate C-H bend | 1391.36 | 1350 | 1218.51 | 3-Pentanone C=O str. | 1717 | 1750 | 1579.55 | 3-Pentanone C-H str. | 2982.63 | 2950 | 2662.67 | 3-Pentanone C-H bend | 1367.45 | 1350 | 1218.51 | Pentanal C=O str. | 1703.24 | 1750 | 1579.55 | Pentanal C-H str. | 2819.36 | 2900 | 2617.54 | Pentanal C-H bend | 0 | 0 | 0 |
CONCLUSION: * Finding the experimental and calculated value for Absorption Frequencies of given four organic compounds, we were able to identify four unknown Infrared Spectra by comparing their C=O str., C-H bend., and C-H str. Values with the experimental values. * IR spectra technique can be widely used in organic and inorganic chemistry for various
April 20, 2013 TITLE: Structure Elucidation of Organic Compounds Using Infrared Spectrometry and Computer Molecular Models. OBJECTIVES: Using the Spartan Student v5.0.0. Software in computer, determine the absorption frequencies of C=O str., C-H str., and C-H bend in the following molecules: 1. Benzaldehyde 2. Ethyl Benzoate 3. 3-Pentanone 4. Pentanal
* For given unknown Infrared spectra, figure out the compounds based on the absorption frequencies of C=O str., C-H str., and C-H bend. DATA AND RESULTS:
Assignments for unknowns A-D: Spectrum letter: | Compounds | A | 3-Pentanone | B | Ethyl Benzoate | C | Pentanal | D | Benzaldehyde |
Comparison of Observed and Calculated absorption Frequencies: Absorption Description | Experimental v | Calculated v | Scaled v | Benzaldehyde C=O str. | 1716.30 | 1750 | 1579.55 | Benzaldehyde C-H str. | 2978.71 | 2700 | 2437.02 | Benzaldehyde C-H bend | 1377.19 | 1350 | 1218.51 | Ethyl Benzoate C=O str. | 1724.94 | 1750 | 1579.55 | Ethyl Benzoate C-H str. | 0 | 0 | 0 | Ethyl Benzoate C-H bend | 1391.36 | 1350 | 1218.51 | 3-Pentanone C=O str. | 1717 | 1750 | 1579.55 | 3-Pentanone C-H str. | 2982.63 | 2950 | 2662.67 | 3-Pentanone C-H bend | 1367.45 | 1350 | 1218.51 | Pentanal C=O str. | 1703.24 | 1750 | 1579.55 | Pentanal C-H str. | 2819.36 | 2900 | 2617.54 | Pentanal C-H bend | 0 | 0 | 0 |
CONCLUSION: * Finding the experimental and calculated value for Absorption Frequencies of given four organic compounds, we were able to identify four unknown Infrared Spectra by comparing their C=O str., C-H bend., and C-H str. Values with the experimental values. * IR spectra technique can be widely used in organic and inorganic chemistry for various