Infrared Spectroscopy - Wikipedia

6/6/2021 Infrared spectroscopy - Wikipedia
Infrared spectroscopy
Infrared spectroscopy (IR spectroscopy or vibrational spectroscopy)
is the measurement of the interaction of infrared radiation with matter by
absorption, emission, or reflection. It is used to study and identify chemical
substances or functional groups in solid, liquid, or gaseous forms. The method
or technique of infrared spectroscopy is conducted with an instrument called
an infrared spectrometer (or spectrophotometer) which produces an
infrared spectrum. An IR spectrum can be visualized in a graph of infrared
light absorbance (or transmittance) on the vertical axis vs. frequency or
wavelength on the horizontal axis. Typical units of frequency used in IR
spectra are reciprocal centimeters (sometimes called wave numbers), with the
OVIRS instrument of the OSIRIS-
symbol cm−1. Units of IR wavelength are commonly given in micrometers
REx probe is a visible and infrared
(formerly called "microns"), symbol μm, which are related to wave numbers in
spectrometer
a reciprocal way. A common laboratory instrument that uses this technique is a
Fourier transform infrared (FTIR) spectrometer. Two-dimensional IR is also
possible as discussed below.
The infrared portion of the electromagnetic spectrum is usually divided into three regions; the near-, mid- and far-
infrared, named for their relation to the visible spectrum. The higher-energy near-IR, approximately 14,000–
4,000 cm−1 (0.7–2.5 μm wavelength) can excite overtone or combination modes of molecular vibrations. The mid-
infrared, approximately 4,000–400 cm−1 (2.5–25 μm) is generally used to study the fundamental vibrations and
associated rotational–vibrational structure. The far-infrared, approximately 400–10 cm−1 (25–1,000 μm) has low
energy and may be used for rotational spectroscopy and low frequency vibrations. The region from 2–130 cm−1,
bordering the microwave region, is considered the terahertz region and may probe intermolecular vibrations.[1]
The names and classifications of these subregions are conventions, and are only loosely based on the relative
molecular or electromagnetic properties.
Contents
Theory
Number of vibrational modes
Quantitative IR spectroscopy
Practical IR spectroscopy
Sample preparation
Gas samples
Liquid samples
Solid samples
Comparing to a reference
FTIR
Infrared microscopy
Other methods in molecular vibrational spectroscopy
Computational infrared microscopy
Absorption bands
Regions
Badger's rule
Uses and applications
Isotope effects
https://en.wikipedia.org/wiki/Infrared_spectroscopy 1/13
Two-dimensional IR
See also
References
External links
Theory
Infrared spectroscopy exploits the fact that molecules absorb
frequencies that are characteristic of their structure. These
absorptions occur at resonant frequencies, i.e. the frequency of the
absorbed radiation matches the vibrational frequency. The energies
are affected by the shape of the molecular potential energy surfaces,
the masses of the atoms, and the associated vibronic coupling.
In particular, in the Born–

Oppenheimer and harmonic
approximations, i.e. when
the molecular Hamiltonian
corresponding to the Sample of an IR spec. reading; this one is
electronic ground state can from bromomethane (CH3Br), showing peaks
be approximated by a around 3000, 1300, and 1000 cm−1 (on the
harmonic oscillator in the horizontal axis).
neighborhood of the
equilibrium molecular
geometry, the resonant frequencies are associated with the normal
modes of vibration corresponding to the molecular electronic ground
state potential energy surface. The resonant frequencies are also related
3D animation of the symmetric stretch- to the strength of the bond and the mass of the atoms at either end of it.
compress mode of the C–H bonds of Thus, the frequency of the vibrations are associated with a particular
bromomethane normal mode of motion and a particular bond type.
Number of vibrational modes
In order for a vibrational mode in a sample to be "IR active", it must be associated with changes in the dipole
moment. A permanent dipole is not necessary, as the rule requires only a change in dipole moment.[2]
A molecule can vibrate in many ways, and each way is called a vibrational mode. For molecules with N number of
atoms, linear molecules have 3N – 5 degrees of vibrational modes, whereas nonlinear molecules have 3N – 6
degrees of vibrational modes (also called vibrational degrees of freedom). As an example H2O, a non-linear
molecule, will have 3 × 3 – 6 = 3 degrees of vibrational freedom, or modes.
Simple diatomic molecules have only one bond and only one vibrational band. If the molecule is symmetrical, e.g.
N2, the band is not observed in the IR spectrum, but only in the Raman spectrum. Asymmetrical diatomic
molecules, e.g. CO, absorb in the IR spectrum. More complex molecules have many bonds, and their vibrational
spectra are correspondingly more complex, i.e. big molecules have many peaks in their IR spectra.
The atoms in a CH2X2 group, commonly found in organic compounds and where X can represent any other atom,
can vibrate in nine different ways. Six of these vibrations involve only the CH2 portion: two stretching modes (ν):
symmetric (νs) and antisymmetric (νas); and four bending modes: scissoring (δ), rocking (ρ), wagging
(ω) and twisting (τ), as shown below. Structures that do not have the two additional X groups attached have fewer
modes because some modes are defined by specific relationships to those other attached groups. For example, in
water, the rocking, wagging, and twisting modes do not exist because these types of motions of the H atoms
represent simple rotation of the whole molecule rather than vibrations within it. In case of more complex
molecules, out-of-plane (γ) vibrational modes can be also present.[3]
Symmetry
Symmetric Antisymmetric
Direction
Radial
Symmetric stretching (νs) Antisymmetric stretching (νas)
Latitudinal
Scissoring (δ) Rocking (ρ)
Longitudinal
Wagging (ω) Twisting (τ)
These figures do not represent the "recoil" of the C atoms, which, though necessarily present to balance the overall
movements of the molecule, are much smaller than the movements of the lighter H atoms.
The simplest and most important or fundamental IR bands arise from the excitations of normal modes, the
simplest distortions of the molecule, from the ground state with vibrational quantum number v = 0 to the first
excited state with vibrational quantum number v = 1. In some cases, overtone bands are observed. An overtone
band arises from the absorption of a photon leading to a direct transition from the ground state to the second
excited vibrational state (v = 2). Such a band appears at approximately twice the energy of the fundamental band
for the same normal mode. Some excitations, so-called combination modes, involve simultaneous excitation of
more than one normal mode. The phenomenon of Fermi resonance can arise when two modes are similar in
energy; Fermi resonance results in an unexpected shift in energy and intensity of the bands etc.
Quantitative IR spectroscopy
To a first approximation, the measured quantities reflectance and transmittance can be converted to absorbance by
taking , where for transmittance and for attenuated total reflection spectroscopy or
reflection-absorption spectroscopy. Absorbance is to a first approximation linearly related to the concentration
according to the Beer-Lambert approximation:
Where
is the absorbance
is the molar attenuation coefficient or absorptivity of the attenuating species
is the optical path length in cm
is the concentration of the attenuating species
Allowing light to have wave properties, it can be shown based on wave optics and dispersion theory that the Beer-
Lambert approximation works well if a material only has weak absorptions over the whole spectral range and/or a
density that is below that of a condensed phase. If this is not the case, bands can shift and alter their shape as well
as their peak intensity. In such cases the use of the wave optics based approach is advisable. [4]
Practical IR spectroscopy
The infrared spectrum of a sample is recorded by passing a beam of infrared light through the sample. When the
frequency of the IR is the same as the vibrational frequency of a bond or collection of bonds, absorption occurs.
Examination of the transmitted light reveals how much energy was absorbed at each frequency (or wavelength).
This measurement can be achieved by scanning the wavelength range using a monochromator. Alternatively, the
entire wavelength range is measured using a Fourier transform instrument and then a transmittance or absorbance
spectrum is generated using a dedicated procedure.
This technique is commonly used for analyzing samples with covalent bonds. Simple spectra are obtained from
samples with few IR active bonds and high levels of purity. More complex molecular structures lead to more
absorption bands and more complex spectra.
Sample preparation
Gas samples
Gaseous samples require a sample cell with a long pathlength to compensate

for the diluteness. The pathlength of the sample cell depends on the
concentration of the compound of interest. A simple glass tube with length of 5
to 10 cm equipped with infrared-transparent windows at the both ends of the
tube can be used for concentrations down to several hundred ppm. Sample gas
concentrations well below ppm can be measured with a White's cell in which
the infrared light is guided with mirrors to travel through the gas. White's cells
are available with optical pathlength starting from 0.5 m up to hundred Typical IR solution cell. The
meters. windows are CaF2.
Liquid samples
Liquid samples can be sandwiched between two plates of a salt (commonly sodium chloride, or common salt,
although a number of other salts such as potassium bromide or calcium fluoride are also used).[5]
The plates are
transparent to the infrared light and do not introduce any lines onto the spectra.
Solid samples
Solid samples can be prepared in a variety of ways. One common method is to crush the sample with an oily
mulling agent (usually mineral oil Nujol). A thin film of the mull is applied onto salt plates and measured. The
second method is to grind a quantity of the sample with a specially purified salt (usually potassium bromide) finely
(to remove scattering effects from large crystals). This powder mixture is then pressed in a mechanical press to
form a translucent pellet through which the beam of the spectrometer can pass.[5] A third technique is the "cast
film" technique, which is used mainly for polymeric materials. The sample is first dissolved in a suitable, non-
hygroscopic solvent. A drop of this solution is deposited on surface of KBr or NaCl cell. The solution is then
evaporated to dryness and the film formed on the cell is analysed directly. Care is important to ensure that the film
is not too thick otherwise light cannot pass through. This technique is suitable for qualitative analysis. The final
method is to use microtomy to cut a thin (20–100 μm) film from a solid sample. This is one of the most important
ways of analysing failed plastic products for example because the integrity of the solid is preserved.
In photoacoustic spectroscopy the need for sample treatment is minimal. The sample, liquid or solid, is placed into
the sample cup which is inserted into the photoacoustic cell which is then sealed for the measurement. The sample
may be one solid piece, powder or basically in any form for the measurement. For example, a piece of rock can be
inserted into the sample cup and the spectrum measured from it.
Comparing to a reference
It is typical to record spectrum of both the sample and a

"reference". This step controls for a number of variables, e.g.
infrared detector, which may affect the spectrum. The
reference measurement makes it possible to eliminate the
instrument influence.
The appropriate "reference" depends on the measurement and

its goal. The simplest reference measurement is to simply
remove the sample (replacing it by air). However, sometimes a Schematics of a two-beam absorption spectrometer. A
different reference is more useful. For example, if the sample is beam of infrared light is produced, passed through an
a dilute solute dissolved in water in a beaker, then a good interferometer (not shown), and then split into two
reference measurement might be to measure pure water in the separate beams. One is passed through the sample,
same beaker. Then the reference measurement would cancel the other passed through a reference. The beams are
out not only all the instrumental properties (like what light both reflected back towards a detector, however first
source is used), but also the light-absorbing and light-reflecting they pass through a splitter, which quickly alternates
properties of the water and beaker, and the final result would which of the two beams enters the detector. The two
signals are then compared and a printout is obtained.
just show the properties of the solute (at least approximately).
This "two-beam" setup gives accurate spectra even if
A common way to compare to a reference is sequentially: first the intensity of the light source drifts over time.
measure the reference, then replace the reference by the
sample and measure the sample. This technique is not perfectly
reliable; if the infrared lamp is a bit brighter during the reference measurement, then a bit dimmer during the
sample measurement, the measurement will be distorted. More elaborate methods, such as a "two-beam" setup
(see figure), can correct for these types of effects to give very accurate results. The Standard addition method can
be used to statistically cancel these errors.
Nevertheless, among different absorption based techniques which are used for gaseous species detection, Cavity
ring-down spectroscopy (CRDS) can be used as a calibration free method. The fact that CRDS is based on the
measurements of photon life-times (and not the laser intensity) makes it needless for any calibration and
comparison with a reference [6]
FTIR
Fourier transform infrared (FTIR) spectroscopy is a measurement technique that allows one to record
infrared spectra. Infrared light is guided through an interferometer and then through the sample (or vice versa). A
moving mirror inside the apparatus alters the distribution of infrared light that passes through the interferometer.
The signal directly recorded, called an "interferogram", represents light output

as a function of mirror position. A data-processing technique called Fourier
transform turns this raw data into the desired result (the sample's spectrum):
Light output as a function of infrared wavelength (or equivalently,
wavenumber). As described above, the sample's spectrum is always compared
to a reference.
An alternate method for acquiring spectra is the "dispersive" or "scanning

monochromator" method. In this approach, the sample is irradiated
sequentially with various single wavelengths. The dispersive method is more
An interferogram from an FTIR
common in UV-Vis spectroscopy, but is less practical in the infrared than the
measurement. The horizontal axis is
FTIR method. One reason that FTIR is favored is called "Fellgett's advantage" the position of the mirror, and the
or the "multiplex advantage": The information at all frequencies is collected vertical axis is the amount of light
simultaneously, improving both speed and signal-to-noise ratio. Another is detected. This is the "raw data"
called "Jacquinot's Throughput Advantage": A dispersive measurement which can be Fourier transformed to
requires detecting much lower light levels than an FTIR measurement.[7] get the actual spectrum.
There are other advantages, as well as some disadvantages,[7] but virtually all
modern infrared spectrometers are FTIR instruments.
Infrared microscopy
Various forms of infrared microscopy exist. These include IR versions of sub-diffraction microscopy[8][9] such as
IR NSOM,[10] photothermal microspectroscopy, Nano-FTIR and atomic force microscope based infrared
spectroscopy (AFM-IR).
Other methods in molecular vibrational spectroscopy
Infrared spectroscopy is not the only method of studying molecular vibrational spectra. Raman spectroscopy
involves an inelastic scattering process in which only part of the energy of an incident photon is absorbed by the
molecule, and the remaining part is scattered and detected. The energy difference corresponds to absorbed
vibrational energy.
The selection rules for infrared and for Raman spectroscopy are different at least for some molecular symmetries,
so that the two methods are complementary in that they observe vibrations of different symmetries.
Another method is electron energy loss spectroscopy (EELS), in which the energy absorbed is provided by an
inelastically scattered electron rather than a photon. This method is useful for studying vibrations of molecules
adsorbed on a solid surface.
Recently, high-resolution EELS (HREELS) has emerged as a technique for performing vibrational spectroscopy in
a transmission electron microscope (TEM).[11] In combination with the high spatial resolution of the TEM,
unprecedented experiments have been performed, such as nano-scale temperature measurements,[12][13] mapping
of isotopically labeled molecules,[14] mapping of phonon modes in position- and momentum-space,[15][16]
vibrational surface and bulk mode mapping on nanocubes,[17] and investigations of polariton modes in van der
Waals crystals.[18]
Analysis of vibrational modes that are IR-inactive but appear in Inelastic Neutron Scattering is
also possible at high spatial resolution using EELS.[19] Although the spatial resolution of HREELs is very high, the
bands are extremely broad compared to other techniques.[11]
Computational infrared microscopy
By using computer simulations and normal mode analysis it is possible to calculate theoretical frequencies of
molecules.[20]
Absorption bands
IR spectroscopy is often used to identify structures because functional groups give rise to characteristic bands both
in terms of intensity and position (frequency). The positions of these bands are summarized in correlation tables as
shown below.
List of main IR spectroscopy bands. For example, the carboxyl group will contain a C = O band at 1700 cm−1 and an OH band at 3500
cm−1 (total group -COOH). Wavenumbers listed in cm−1.
Regions
A spectrograph is often interpreted as having two regions.[21]
functional group region
In the functional region there are one to a few troughs per functional group.[21]
fingerprint region
In the fingerprint region there are many troughs which form an intricate pattern which can be used like a
fingerprint to determine the compound.[21]
Badger's rule
For many kinds of samples, the assignments are known, i.e. which bond deformation(s) are associated with which
frequency. In such cases further information can be gleaned about the strength on a bond, relying on the empirical
guideline called Badger's Rule. Originally published by Richard McLean Badger in 1934,[22] this rule states that
the strength of a bond (in terms of force constant) correlates with the bond length. That is, increase in bond
strength leads to corresponding bond shortening and vice versa.
Uses and applications

Infrared spectroscopy is a simple and reliable technique widely used in both organic and inorganic chemistry, in
research and industry. It is used in quality control, dynamic measurement, and monitoring applications such as the
long-term unattended measurement of CO2 concentrations in greenhouses and growth chambers by infrared gas
analyzers.
It is also used in forensic analysis in both criminal and civil cases, for example in identifying polymer degradation.
It can be used in determining the blood alcohol content of a suspected drunk driver.
IR-spectroscopy has been successfully used in analysis and identification of

pigments in paintings[23] and other art objects[24] such as illuminated
manuscripts.[25]
A useful way of analyzing solid samples without the need for cutting samples
uses ATR or attenuated total reflectance spectroscopy. Using this approach,
samples are pressed against the face of a single crystal. The infrared radiation
passes through the crystal and only interacts with the sample at the interface
between the two materials.
With increasing technology in computer filtering and manipulation of the Infrared spectrophotometer used to
results, samples in solution can now be measured accurately (water produces a analyze the insect repellent
broad absorbance across the range of interest, and thus renders the spectra Metadelphene, 1960
unreadable without this computer treatment).
Some instruments also automatically identify the substance being measured from a
store of thousands of reference spectra held in storage.
Infrared spectroscopy is also useful in measuring the degree of polymerization in

polymer manufacture. Changes in the character or quantity of a particular bond are
assessed by measuring at a specific frequency over time. Modern research
instruments can take infrared measurements across the range of interest as frequently
as 32 times a second. This can be done whilst simultaneous measurements are made
using other techniques. This makes the observations of chemical reactions and
processes quicker and more accurate.
Infrared spectroscopy has also been successfully utilized in the field of semiconductor
microelectronics:[26] for example, infrared spectroscopy can be applied to
semiconductors like silicon, gallium arsenide, gallium nitride, zinc selenide,
amorphous silicon, silicon nitride, etc. US Food and Drug
Administration scientist
Another important application of Infrared Spectroscopy is in the food industry to uses portable near infrared
measure the concentration of various compounds in different food products[27][28] spectroscopy device to
detect potentially illegal
The instruments are now small, and can be transported, even for use in field trials. substances
Infrared Spectroscopy is also used in gas leak detection devices such as the DP-IR and
EyeCGAs.[29] These devices detect hydrocarbon gas leaks in the transportation of natural gas and crude oil.
In February 2014, NASA announced a greatly upgraded database,[30] based on IR spectroscopy, for tracking
polycyclic aromatic hydrocarbons (PAHs) in the universe. According to scientists, more than 20% of the carbon in
the universe may be associated with PAHs, possible starting materials for the formation of life. PAHs seem to have
been formed shortly after the Big Bang, are widespread throughout the universe, and are associated with new stars
and exoplanets.[31]
Recent developments include a miniature IR-spectrometer that's linked to a cloud based database and suitable for
personal everyday use,[32] and NIR-spectroscopic chips[33] that can be embedded in smartphones and various
gadgets.
Isotope effects
The different isotopes in a particular species may exhibit different fine details in infrared spectroscopy. For
example, the O–O stretching frequency (in reciprocal centimeters) of oxyhemocyanin is experimentally determined
to be 832 and 788 cm−1 for ν(16O–16O) and ν(18O–18O), respectively.
By considering the O–O bond as a spring, the frequency of absorbance can be calculated as a wavenumber [=
frequency/(speed of light)]
where k is the spring constant for the bond, c is the speed of light, and μ is the reduced mass of the A–B system:
( is the mass of atom ).
The reduced masses for 16O–16O and 18O–18O can be approximated as 8 and 9 respectively. Thus
The effect of isotopes, both on the vibration and the decay dynamics, has been found to be stronger than previously
thought. In some systems, such as silicon and germanium, the decay of the anti-symmetric stretch mode of
interstitial oxygen involves the symmetric stretch mode with a strong isotope dependence. For example, it was
shown that for a natural silicon sample, the lifetime of the anti-symmetric vibration is 11.4 ps. When the isotope of
one of the silicon atoms is increased to 29Si, the lifetime increases to 19 ps. In similar manner, when the silicon
atom is changed to 30Si, the lifetime becomes 27 ps.[34]
Two-dimensional IR
Two-dimensional infrared correlation spectroscopy analysis combines multiple samples of infrared
spectra to reveal more complex properties. By extending the spectral information of a perturbed sample, spectral
analysis is simplified and resolution is enhanced. The 2D synchronous and 2D asynchronous spectra represent a
graphical overview of the spectral changes due to a perturbation (such as a changing concentration or changing
temperature) as well as the relationship between the spectral changes at two different wavenumbers.
Nonlinear two-dimensional infrared spectroscopy[35][36] is

the infrared version of correlation spectroscopy. Nonlinear two-
dimensional infrared spectroscopy is a technique that has become
available with the development of femtosecond infrared laser pulses.
In this experiment, first a set of pump pulses is applied to the sample.
This is followed by a waiting time during which the system is allowed
to relax. The typical waiting time lasts from zero to several
picoseconds, and the duration can be controlled with a resolution of
tens of femtoseconds. A probe pulse is then applied, resulting in the Pulse Sequence used to obtain a two-
emission of a signal from the sample. The nonlinear two-dimensional dimensional Fourier transform infrared
infrared spectrum is a two-dimensional correlation plot of the spectrum. The time period is usually
frequency ω1 that was excited by the initial pump pulses and the referred to as the coherence time and the
frequency ω3 excited by the probe pulse after the waiting time. This second time period is known as the waiting
time. The excitation frequency is obtained by
allows the observation of coupling between different vibrational
Fourier transforming along the axis.
modes; because of its extremely fine time resolution, it can be used to
monitor molecular dynamics on a picosecond timescale. It is still a
largely unexplored technique and is becoming increasingly popular for
fundamental research.
As with two-dimensional nuclear magnetic resonance (2DNMR) spectroscopy, this technique spreads the spectrum
in two dimensions and allows for the observation of cross peaks that contain information on the coupling between
different modes. In contrast to 2DNMR, nonlinear two-dimensional infrared spectroscopy also involves the
excitation to overtones. These excitations result in excited state absorption peaks located below the diagonal and
cross peaks. In 2DNMR, two distinct techniques, COSY and NOESY, are frequently used. The cross peaks in the
first are related to the scalar coupling, while in the latter they are related to the spin transfer between different
nuclei. In nonlinear two-dimensional infrared spectroscopy, analogs have been drawn to these 2DNMR techniques.
Nonlinear two-dimensional infrared spectroscopy with zero waiting time corresponds to COSY, and nonlinear two-
dimensional infrared spectroscopy with finite waiting time allowing vibrational population transfer corresponds to
NOESY. The COSY variant of nonlinear two-dimensional infrared spectroscopy has been used for determination of
the secondary structure content of proteins.[37]
See also
Applied spectroscopy Forensic engineering Near-infrared spectroscopy
Astrochemistry Forensic polymer engineering Nuclear resonance vibrational
Atomic and molecular Infrared astronomy spectroscopy
astrophysics Infrared microscopy Photothermal microspectroscopy
Atomic force microscopy based Infrared multiphoton dissociation Raman spectroscopy
infrared spectroscopy (AFM-IR) Rotational-vibrational
Infrared photodissociation
Cosmochemistry spectroscopy spectroscopy
Far-infrared astronomy Infrared spectroscopy correlation Time-resolved spectroscopy
Forensic chemistry table Vibrational spectroscopy of linear
Infrared spectroscopy of metal molecules
carbonyls
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External links
Infrared spectroscopy for organic chemists (https://web.archive.org/web/20110904091402/http://www2.dq.fct.u
nl.pt/qoa/jas/ir.html)
Organic compounds spectrum database (http://riodb01.ibase.aist.go.jp/sdbs/cgi-bin/cre_index.cgi?lang=eng)
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6/6/2021 Infrared spectroscopy - Wikipedia

In particular, in the Born–

Number of vibrational modes

Symmetric stretching (νs) Antisymmetric stretching (νas)

Scissoring (δ) Rocking (ρ)

Wagging (ω) Twisting (τ)

Gaseous samples require a sample cell with a long pathlength to compensate

It is typical to record spectrum of both the sample and a

The appropriate "reference" depends on the measurement and

The signal directly recorded, called an "interferogram", represents light output

An alternate method for acquiring spectra is the "dispersive" or "scanning

Other methods in molecular vibrational spectroscopy

Computational infrared microscopy

A spectrograph is often interpreted as having two regions.[21]

functional group region

Uses and applications

IR-spectroscopy has been successfully used in analysis and identification of

Infrared spectroscopy is also useful in measuring the degree of polymerization in

( is the mass of atom ).

Nonlinear two-dimensional infrared spectroscopy[35][36] is

Retrieved from "https://en.wikipedia.org/w/index.php?title=Infrared_spectroscopy&oldid=1025054496"

This page was last edited on 25 May 2021, at 13:31 (UTC).

Text is available under the Creative Commons Attribution-ShareAlike License;

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