INERPRETATION

Begin by quickly persuing all of the spectral data and noting the following:1. Are there useful and prominent bands in the IR spectrum for carbonyl, alkyne, nitrile, hydroxyl, amine etc? 2. Is the compound aromatic,alkane, alkene conformed by IR and NMR spectra? 3. Is there an ultra violet chromophore and can it be tentatively identified? 4. Is there an M+ peak in the mass spectrum?

Interpretation of Spectra
There are no rigid rules for interpreting an IR spectrum. Certain requirements, however, must be met before an attempt is made to interpret a spectrum. 1) The spectrum must be adequately resolved and of adequate intensity. 2) The spectrum should be that of a reasonably pure compound. 3) The spectrophotometer should be calibrated so that the bands are observed at their proper frequencies or wavelengths. Proper calibration can be made with reliable standards, such as poly(styrene) film. 4) The method of sample handling must be specified. If a solvent is employed, the solvent, concentration, and the cell thickness should be indicated.

 The two important areas for a preliminary examination of a spectrum are the regions 40001300 and 900650 cm-1. The high-frequency portion of the spectrum is called the functional group region. The characteristic stretching frequencies for important functional groups such as OH, NH, and C=O occur in this portion of the spectrum. The absence of absorption in the assigned ranges for the various functional can usually be used as evidence for the absence of such groups in the molecule. Care must be exercised, however, in such interpretations since certain structural characteristics may cause a band to become extremely broad so that it may go unnoticed. For example, intra-molecular hydrogen bonding in the enolic form of acetylacetone results in a broad OH band, which may be overlooked. The absence of absorption in the 18501540 cm-1 region excludes a structure containing a carbonyl group.

 The intermediate portion of the spectrum, 1300-900cm-1 is usually referred to as the fingerprint region. The absorption pattern in this region is frequently complex with the bands originating in interacting vibrational modes. This portion of the spectrum is extremely valuable when examined in reference to the other regions. E.g.- if alcoholic or phenolic OH stretching absorption appears in the high frequency region of the spectrum, the position of the CCO absorption band in the 12601000 cm-1 region frequently makes it possible to assign the OH absorption to alcohols and phenols with highly specific structures. Absorption in this intermediate region is probably unique for every molecular species.

 Any conclusions reached after examination of a particular band should be confirmed where possible by examination of other portions of the spectrum. E.g.- The assignment of a carbonyl band to an aldehyde should be confirmed by the appearance of a band or a pair of bands in the 29002695 cm-1 region of the spectrum arising from CH stretching vibrations of the aldehyde group. Similarly assignment of a carbonyl band to an ester should be confirmed by the appearance of a strong band in the CO stretching region, 1300- 1100 cm-1 .

Characteristic Group Absorption

Look for evidence of the presence or absence of a few common functional groups This will contribute to the development of molecular formula from mass spectrum and to an entry point for NMR spectra.

Dodacane

2, 2, 4- Trimethylpentane

Hexane

Cyclohexane

Mineral oil

Chloroform

Carbon tetrachloride

1-Decene

Benzene

Toluene

m-Xylene

Hydrogen Bonding

Methanol

Ethanol

Phenol

Acetone

2-Butanone

Cyclohexanone

Ethyl acetate

o- Tolunitrile