Functional groups, identification spectroscopy

FT-IR and UV/Vis Spectroscopy for Functional Group Identification and Confirmation NMR (H and C13) for Structural Elucidation and Confirmation... 

Inorganic and bioinorganic applications of IR and Raman spectroscopies are covered in some detail in subsequent sections. General types of information that can be obtained include analytical identification, stracture and symmetry, ligand and functional group identification, metal-ligand and metal-metal bonding potentials and force constants, structural kinetics and dynamics, excited-state properties, vibronic... 

The use of infrared spectroscopy, either through fingerprint characterisation or by functional group identification, is well established. IR vibrational spectroscopy has thus been applied in spectroelectrochemistry for quite some time. ° The possibility to establish the symmetry of a molecule has made IR-SEC a most valuable tool for mixed-valence chemistry, ° allowing intramolecular electron-transfer rates in the picosecond region to be assessed and electron-transfer isomers to be established. ... 

Raman spectroscopy is by no means a new technique, although it is not as widely known or used by chemists as the related technique of infrared spectroscopy. However, following developments in the instrumentation over the last 20 years or so Raman spectroscopy appears to be having something of a rebirth. Raman, like infrared, may be employed for qualitative analysis, molecular structure determination, functional group identification, comparison of various physical properties such as crystallinity, studies of molecular interaction and determination of thermodynamic properties. 

Section 13.22 Functional-group identification is the main contribution of IR spectroscopy to organic chemistry. Various classes of compounds exhibit peaks at particular frequencies characteristic of the functional groups they contain. (Table 13.4). 

IR spectroscopy is an incredibly powerful tool for functional group identification, as we have seen in the preceding sections. However, in introducing this technique, we have explored IR spectra from the perspective of compounds of known structure, explaining the peaks observed in reference to each critical grouping of atoms that we know to be present. In the real world, one often encounters brand new materials of unknown structure. How IR can help in this scenario is something that a forensics scientist or natural products isolation chemist might need to worry about on a daily basis. 

IR/UV spectroscopy Identification, structural information, quantification, and functional group identification can be employed as detectors in chromatographic separations 663-672... 

Proton and carbon-13 nmr spectroscopy provides detailed information on all types of hydrogen and carbon atoms, thus enabling identification of functional groups and types of linkages ia the lignin stmcture. Detailed a ssignments of signals ia proton and carbon-13 nmr spectra have been pubHshed... 

High performance spectroscopic methods, like FT-IR and NIR spectrometry and Raman spectroscopy are widely applied to identify non-destructively the specific fingerprint of an extract or check the stability of pure molecules or mixtures by the recognition of different functional groups. Generally, the infrared techniques are more frequently applied in food colorant analysis, as recently reviewed. Mass spectrometry is used as well, either coupled to HPLC for the detection of separated molecules or for the identification of a fingerprint based on fragmentation patterns. ... 

The next most useful is vibrational spectroscopy but identification of large molecules is still uncertain. In the laboratory, vibrational spectroscopy in the infrared (IR) is used routinely to identify the functional groups in organic molecules but although this is important information it is not sufficient to identify the molecule. Even in the fingerprint region where the low wavenumber floppy vibrational modes of big molecules are observed, this is hardly diagnostic of structure. On occasion, however, when the vibrational transition can be resolved rotationally then the analysis of the spectrum becomes more certain. 

The elemental composition, oxidation state, and coordination environment of species on surfaces can be determined by X-ray photoelectron spectroscopy (XPS) and Auger electron spectroscopy (AES) techniques. Both techniques have a penetration depth of 5-20 atomic layers. Especially XPS is commonly used in characterization of electrocatalysts. One common example is the identification and quantification of surface functional groups such as nitrogen species found on carbon-based catalysts.26-29 Secondary Ion Mass spectrometry (SIMS) and Ion Scattering Spectroscopy are alternatives which are more surface sensitive. They can provide information about the surface composition as well as the chemical bonding information from molecular clusters and have been used in characterization of cathode electrodes.30,31 They can also be used for depth profiling purposes. The quantification of the information, however, is rather difficult.32... 

In chemistry, infrared spectroscopy is usually the first method of choice for the identification of organic functional groups and inorganic species such as CO32 in a wide range of materials. Because it can easily identify the OH- group in many materials (a broad absorption band at 3700-2700 cm ), it has proved useful for the study of corroded glass and weathered obsidian, where the corrosion... 

IR spectroscopy is useful for the identification of some of the functional groups in an organic molecule. The technique also provides a fingerprint of the molecule and its comparison with authentic specimen often confirms the structure of that molecule. The IR spectra of AHLs show characteristic absorption peaks at 1780,1710,1650 cm-1 arising from the lactone ring, 3-oxo (when present), and amide carbonyl, respectively [15,16]. 

Infrared (IR) spectroscopy was the first modern spectroscopic method which became available to chemists for use in the identification of the structure of organic compounds. Not only is IR spectroscopy useful in determining which functional groups are present in a molecule, but also with more careful analysis of the spectrum, additional structural details can be obtained. For example, it is possible to determine whether an alkene is cis or trans. With the advent of nuclear magnetic resonance (NMR) spectroscopy, IR spectroscopy became used to a lesser extent in structural identification. This is because NMR spectra typically are more easily interpreted than are IR spectra. However, there was a renewed interest in IR spectroscopy in the late 1970s for the identification of highly unstable molecules. Concurrent with this renewed interest were advances in computational chemistry which allowed, for the first time, the actual computation of IR spectra of a molecular system with reasonable accuracy. This chapter describes how the confluence of a new experimental technique with that of improved computational methods led to a major advance in the structural identification of highly unstable molecules and reactive intermediates. 

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