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    2.12 Mass Spectra and IR

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    2.12 Mass Spectra and IR

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    2.12 Mass Spectra and IR

    Uploaded by

    SandyDavid
    236 views30 pages
    2.12 Mass Spectra and IR

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    © © All Rights Reserved

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    2.12 Mass Spectra and IR

    Copyright:

    © All Rights Reserved
    Download as PPT, PDF, TXT or read online from Scribd
    Download as ppt, pdf, or txt
    236 views30 pages

    2.12 Mass Spectra and IR

    Uploaded by

    SandyDavid
    2.12 Mass Spectra and IR

    Copyright:

    © All Rights Reserved
    Download as PPT, PDF, TXT or read online from Scribd
    Download as ppt, pdf, or txt
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    At a glance
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    Infrared spectroscopy can be used to identify chemical bonds and functional groups in molecules by analyzing their absorption of infrared radiation. Common bonds like C-H, C-C, and C=O can be detected using this technique.

    Mass spectrometry can be used in forensic science to help identify unknown compounds through comparison of mass spectra. It allows comparison of samples to link a suspect to a crime scene for example by comparing weapon residues.

    Common bonds like C-H, C-C, and C=O absorb infrared radiation and can be identified using infrared spectroscopy. The C-H bond typically absorbs around 2950 cm-1.

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    Detecting elements and compounds


    Mass spectrometry is a highly sensitive technique that can
    be used to help identify compounds. Samples of only a few
    milligrams are required.
    Mass spectrometry is useful in the identification of unknown
    materials, because the mass spectrum of an unknown
    sample can be compared with a database of known spectra.
    This makes it useful
    in forensic science.
    Spectra of samples
    could be compared,
    for example, to link a
    suspect to a weapon
    that has been fired.
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    Mass spectroscopy in space


    Mass spectrometers have been included onboard several
    space probes.
    In 2005, the Huygens probe landed on the surface of Titan,
    the largest moon of Saturn.
    During the descent towards
    the surface of Titan, the mass
    spectrometer analyzed the
    atmospheric composition at
    various heights. It was found
    that the atmosphere consists
    mainly of nitrogen and
    methane. The presence of
    argon-40 was also detected.
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    Molecular ions
    When a compound is analyzed in a mass spectrometer,
    gaseous molecules are bombarded with high-speed
    electrons from an electron gun.
    These knock out an
    electron from some of
    the molecules, creating
    molecular ions, which
    travel to the detector
    plates:
    M(g) + e- M+(g) + 2eThe peak with the highest mass-to-charge ratio (m/z) is
    formed by the molecular ion, and the value of m/z is equal to
    the relative molecular mass of the compound.
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    Molecular ions and peaks

    abundance (%)

    The peak at the highest m/z on the mass spectrum is formed


    by the heaviest ion that passes through the spectrometer.
    Unless all molecules of the original substance break up, this
    corresponds to the molecular ion of the sample substance.
    100
    molecular ion peak
    mass spectrum
    80
    of paracetamol
    60
    40
    20
    0
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    40

    80

    120

    160

    m/z

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    High resolution mass spectroscopy


    High resolution mass spectrometry can determine the m/z
    of a peak to several decimal places. This can distinguish
    between compounds that have very similar relative
    molecular masses (Mr) but different empirical formulae.
    To integer values, hexane (C6H14) and pentanal (C5H10O)
    both have a Mr of 86. However, using atomic masses to four
    decimal places, the Mr of hexane is 86.1106, while the Mr of
    pentanal is 86.0739.
    With a high enough resolution, it is
    therefore possible to distinguish
    between hexane and pentanal,
    which are both colourless liquids.
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    Determining molecular formulae

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    What is fragmentation?

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    Interpreting mass spectra

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    Mass spectroscopy

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    IR energy and molecular vibrations

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    IR energy and dipoles

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    The infrared spectrometer

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    Interpreting infrared spectra

    For instance, CH
    bonds absorb
    radiation at a
    wavenumber of
    2950 cm-1, which
    produces a peak in
    an infrared
    spectrum as shown
    on the right.

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    transmission (%)

    An infrared spectrum is a plot of transmission of infrared


    radiation against wavenumber (1 / wavelength). Any
    wavelength that is absorbed by the sample will transmit less
    than the others, forming a dip or peak in the graph.
    100
    80
    60
    40
    20
    0
    3000

    2000

    1000

    wavenumber (cm-1)
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    IR radiation and greenhouse gases


    Nitrogen and oxygen, the most abundant gases in the
    atmosphere, do not absorb infrared energy. This is because
    the vibrations caused would not change the dipole of the
    molecules.
    However, methane, water
    and carbon dioxide do
    absorb strongly in the
    infrared region.
    These gases absorb
    infrared radiation in the
    atmosphere, stopping it
    escaping into space: they
    are greenhouse gases.
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    Greenhouse gases

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    Using infrared spectroscopy


    When breathalyzed by
    police, motorists blow into a
    handheld device, which
    gives an indication of the
    amount of alcohol in their
    breath. However, the result
    is not accurate enough to
    be used as evidence.
    At the police station, the motorist blows into a more
    accurate breathalyzer, containing an IR spectrometer.
    The breathalyzer calculates the percentage of alcohol in
    the breath by looking at the size of the absorption due to
    the CH bond stretch in the alcohol.
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    Infrared spectroscopy: summary

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    Identifying CH and CC bonds


    Most organic compounds contain CH and CC bonds.
    These are therefore often visible in an infrared spectrum.

    The peak due to


    CH is the
    stronger of the
    two because
    there are many
    more CH bonds
    than CC bonds
    in the compound.

    transmission (%)

    In the spectrum of an alkane, such as butane shown here,


    there is a peak at 2950 cm-1 (due to CH) and a peak below
    1500 cm-1 (due to CC).
    100
    80

    CC

    60

    CH

    40
    20
    0

    3000

    2000

    1000

    wavenumber (cm-1)
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    Using the fingerprint region


    The region below 1500 cm-1, usually called the fingerprint
    region, has many peaks that are difficult to assign. The
    pattern of these peaks is unique to a particular compound.

    An exact match in
    the fingerprint region
    identifies a compound.
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    100

    transmission (%)

    A substance may
    be identified by
    comparing the IR
    spectrum to a
    database of
    reference spectra.

    fingerprint region

    80
    60
    40
    20
    0

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    2000

    1000

    wavenumber (cm-1)
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    Identifying chemical groups

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    Spotting characteristic bonds

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    Interpreting IR spectra

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    Glossary

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    Whats the keyword?

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    Multiple-choice quiz

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