Applications of IR Spectroscopy 1

Applications of Infrared Spectroscopy

Infrared spectroscopy (IR spectroscopy) is the spectroscopy which deals with the infrared region of the electromagnetic spectrum. It covers a range of techniques, mostly based on absorption spectroscopy. As with all spectroscopic techniques, it can be used to identify and study chemicals. The infrared portion of the electromagnetic spectrum is usually divided into three regions and named for their relation to the visible spectrum; 1. Near infrared: The higher-energy near-IR, approximately 140004000 cm1 (0.8 2.5 m wavelength) can excite overtone or harmonic vibrations. 2. Mid infrared: The mid-infrared, approximately 4000400 cm1 (2.525 m) may be used to study the fundamental vibrations and associated rotational-vibrational structure. 3. Far infrared: The far-infrared, approximately 40010 cm1 (251000 m), lying adjacent to the microwave region, has low energy and may be used for rotational spectroscopy. Infrared spectroscopy exploits the fact that molecules absorb specific frequencies that are characteristic of their structure. These absorptions are resonant frequencies, that is, the frequency of the absorbed radiation matches the frequency of the bond or group that vibrates. It is also known as requirement of frequency matching. The energies are determined by the shape of the molecular potential energy surfaces, the masses of the atoms, and the associated vibronic coupling. Moreover, in order for a vibrational mode in a molecule to be "IR active," it must be associated with changes in the dipole. A permanent dipole is not necessary, as the rule requires only a change in dipole moment. A molecule can vibrate in six ways, and each way is called a vibrational mode. The ways are1. Symmetric stretching 2. Asymmetric stretching 3. Scissoring, 4. Rocking, 5. Wagging 6. Twisting

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An IR spectrum shows the energy absorptions as one 'scans' the IR region of the EM spectrum. As an example, the IR spectrum of butanal is shown below. In general terms it is convenient to split an IR spectrum into two approximate regions:

4000-1000 cm-1 known as the functional group region, and < 1000 cm-1 known as the fingerprint region

Figure 01: An infrared spectrum From this spectrum we can understand that:

Most of the information that is used to interpret an IR spectrum is obtained from the functional group region.

In practice, it is the polar covalent bonds than are IR "active" and whose excitation can be observed in an IR spectrum.

In organic molecules these polar covalent bonds represent the functional groups. Hence, the most useful information obtained from an IR spectrum is what functional groups are present within the molecule.

In the fingerprint region, the spectra tend to be more complex and much harder to assign.

Remember that some functional groups can be "viewed" as combinations of different bond types. For example, an ester, CO2R contains both C=O and C-O bonds and both are typically seen in an IR spectrum of an ester.

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Infrared spectroscopy is widely used in industry as well as in research. It is a simple and reliable technique for measurement, quality control and dynamic measurement. It is also employed in forensic analysis in civil and criminal analysis.

Figure 02: A schematic diagram of a dispersive infrared spectroscopy Applications of Infrared Spectroscopy: Some of the major applications of IR spectroscopy are as follows: 1. Identification of functional group and structure elucidation Entire IR region is divided into group frequency region and fingerprint region. Range of group frequency is 4000-1500 cm-1 while that of finger print region is 1500-400 cm-1.

Figure 03: Group frequency and fingerprint regions of mid infrared spectrum

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In group frequency region, the peaks corresponding to different functional groups can be observed. According to corresponding peaks, functional group can be determined. Each atom of the molecule is connected by bond and each bond requires different IR region so characteristic peaks are observed. This region of IR spectrum is called as finger print region of the molecule. It can be determined by characteristic peaks.

Figure 04: Absorption frequencies of some common bonds 2. Identification of substances IR spectroscopy is used to establish whether a given sample of an organic substance is identical with another or not. This is because large number of absorption bands is observed in the IR spectra of organic molecules and the probability that any two compounds will produce identical spectra is almost zero. So if two compounds have identical IR spectra then both of them must be samples of the same substances. IR spectra of two enatiomeric compound are identical. So IR spectroscopy fails to distinguish between enantiomers.

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For example, an IR spectrum of benzaldehyde is observed as follows.

Figure 04: IR spectrum of benzaldehyde C-H stretching of aromatic ringC-H stretching of aldehydeC=O stretching of an aromatic aldehydeC=C stretching of an aromatic ringC-H bending3. Studying the progress of the reaction Progress of chemical reaction can be determined by examining the small portion of the reaction mixtures withdrawn from time to time. The rate of disappearance of a characteristic absorption band of the reactant group and/or the rate of appearance of the characteristic absorption band of the product group due to formation of product is observed. 4. Detection of impurities IR spectrum of the test sample to be determined is compared with the standard compound. If any additional peaks are observed in the IR spectrum, then it is due to impurities present in the compound. 5. Quantitative analysis The quantity of the substance can be determined either in pure form or as a mixure of two or more compounds. In this, characteristic peak corresponding to the drug substance is chosen 3080 cm-1 2860 cm-1 and 2775 cm-1 1700 cm-1 1595 cm-1 745 cm-1 and 685 cm-1

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and log I0/It of peaks for standard and test sample is compared. This is called base line technique to determine the quantity of the substance. 6. Semiconductor microelectronics field IR spectroscopy has also been successfully utilized in the field of semiconductor microelectronics: for example, this technique can be applied to semiconductors like silicon, gallium arsenide, gallium nitride, zinc selenide, amorphous silicon, and silicon nitride 7. Polymer manufacture IR spectroscopy has been highly successful for applications in both organic and inorganic chemistry. By measuring at a specific frequency over time, changes in the character or quantity of a particular bond can be measured. This is especially useful in measuring the degree of polymerization in polymer manufacture 8. Forensic Analysis and Crime Investigation Since infrared spectroscopy is useful for the identification and confirmation of the identity of materials and substances, the method is beneficial to the field of forensic analysis. With the aid of integrated computer databases and machines capable of performing infrared spectroscopy, almost any substance or material can be identified. Computer databases have records of known infrared absorbance graphs. Infrared spectroscopy plays an important in crime investigation because it can help authorities to solve crimes and locate criminal offenders. The evidence gathered from the scene of the crime can be examined closely with the use this method. The results can provide clues to a criminal's whereabouts. For example, infrared spectroscopy can be used to find a car model by simply subjecting a paint chip to infrared spectroscopy. 9. Chemical Analysis: Testing Pill Quality According to "Medical News Today," scientists at the University of Maryland have been successful in using the method of near-infrared spectroscopy (NIR) to make a prediction regarding quick dissolution of pills inside the body. The success of the experiment can help drug manufacturers in checking the quality of pills to benefit consumers in the health industry. Pills can be tested for consistencies because any imbalance in pill ingredients can prove to be lethal. The Food and Drug Association (FDA) can also use the method of infrared

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spectroscopy for checking and identifying materials in the manufacture of medicines. The FDA regulates drug companies and protects consumers from potential health disasters. 10. Chemistry Applications Using infrared spectroscopy, it is possible to measure the degree of polymerization in chemical compounds. Polymerization happens when monomer molecules undergo chemical reaction to form polymer chains. Infrared spectroscopy can measure the changes in the nature and quantity of molecular bonds. Portable instruments that can measure infrared spectroscopy are used in field trials. This method is important for researchers in identifying more uses of different substances to improve the lives of modern society. Medical breakthroughs are not far behind. The analysis of molecular compounds can lead to the discovery of new chemical compounds that can produce useful products. 11. Geometrical Study: Knowledge of mineral composition is essential to characterize the geochemical and physicomechanical properties of rocks. Nature and content of minerals (especially clay minerals) present in rocks have a significant influence on the behavior and properties of rocks as well as on the whole rock massif. There are several conventional analytical methods exist that can be used to examine the mineral composition of rocks, like, optical microscopy, electron microscopy, X-ray diffraction (XRD), thermal analysis and bulk chemistry analysis. But, unfortunately, these methods are rather complicated and often inaccurate. The current Fourier Transform Infrared (FTIR) spectroscopy makes it possible to analyze individual minerals, noncrystalline admixtures and, simultaneously, to detect the presence of organic matter. Advantages and Disadvantages of Infrared Spectroscopy: Some advantages and disadvantages of infrared spectroscopy are listed in below. Advantages Solids, Liquids, gases, semi-solids, powders and polymers are all analyzed The peak positions, intensities, widths, and Disadvantages Atoms or monatomic ions do not have infrared spectra Homonuclear diatomic molecules do not

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shapes all provide useful information Fast and easy technique Sensitive technique (Micrograms of materials can be detected routinely) Inexpensive

posses infrared spectra Complex mixture and aqueous solutions are difficult to analyze using infrared spectroscopy