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IR Spectroscopy Basics - Part 1

This document discusses infrared (IR) spectroscopy and summarizes key concepts. It covers the electromagnetic spectrum and energy transitions observed in different spectral regions. IR spectroscopy probes vibrational transitions and provides information about functional groups. The document outlines general trends in IR absorption such as stronger bonds absorbing at higher energies. It also discusses the requirement of bond polarity for vibrations to be IR active. Finally, it briefly describes dispersive and Fourier transform IR instrumentation.

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247 views17 pages

IR Spectroscopy Basics - Part 1

This document discusses infrared (IR) spectroscopy and summarizes key concepts. It covers the electromagnetic spectrum and energy transitions observed in different spectral regions. IR spectroscopy probes vibrational transitions and provides information about functional groups. The document outlines general trends in IR absorption such as stronger bonds absorbing at higher energies. It also discusses the requirement of bond polarity for vibrations to be IR active. Finally, it briefly describes dispersive and Fourier transform IR instrumentation.

Uploaded by

Dan
Copyright
© © All Rights Reserved
We take content rights seriously. If you suspect this is your content, claim it here.
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Chapter 2: Part I

IR and Raman Spectroscopy


John R. Sowa, Jr.
Chem 6204
Seton Hall University
Electromagnetic Spectrum and
Spectroscopy
E = hn
Table 2.1: Related Energy Transitions
• X-ray • Diffraction/bond breaking

• UV-Vis • Electronic

• IR • Vibrational

• Microwave • Rotational

• Radiofrequency • Nuclear spin (NMR) and


electron spin (ESR)
Infrared Spectroscopy
• “in the far red”
• Vibrational spectroscopy
• Treat atoms and bonds as
balls and springs
• IR light is absorbed by the
springs causing them to
vibrate
• Absorption is “quantized”
specific bonds absorb
specific wavelengths
• Key observation: IR provides
information about
functional groups
cw - IR

FT-IR

Spectral Data Base (SDBS)


http://riodb01.ibase.aist.go.jp/sdbs/cgi-bin/cre_index.cgi?lang=eng
IR Recognition Chart
Energetics
General trends
• Stronger bonds absorb
at higher E:
• Bonds with low mass
atoms absorb at high E;
high mass atoms absorb
at low E:
• Resonance will
decrease absorption
energy.
Polarity requirement
• IR vibrations must be
associated with a
change in the dipole
moment of the bond.
– permanent dipole is
required
– intensity of the
aborption increases with
strength of the dipole
Polarity requirement, ctd.
• “an electrical dipole that is changing at the same frequency as
the incoming radiation [is required] for energy to be
transferred”
• “the changing electrical dipole of the bond can then couple
with the sinusoidally changing electromagnetic field of the
incoming radiation”
Types of Vibrations
• Fundamental absorptions (n) – excitation from ground state to lowest-
energy state.

• Overtones (2n, 3n…)– excitation from ground state to higher energy states.

• Combination (ncomb = n1 + n2) – coupling of two vibrations to give a new


vibration.

• Difference (ndiff = n1 – n2) – similar to combinations where the observed


frequency is due to the difference between the two frequencies.

• Fermi resonance – coupling of a fundamental band with an overtone,


combination or difference band.
Illustration of fundamental modes
Instrumentation – dispersive (cw) IR

%T = Isample/Iref x 100
Follow the photon game
• Parallel beams light of equal intensity pass
through reference and sample.
• The beam chopper rapidly alternates to
distribution of the light to the
monochromator.
• The light is separated into specific frequencies
or wavelengths by the diffraction grating.
• The average signal is detected by a
thermocouple detector.
Instrumentation – FT-IR
1) beam from source is split so that 50 %
goes to M1 and 50 % goes to M2.
2) Because M2 (+x to –x) moves, the light
frequencies only match when x = 0.
This generates an interference
pattern.
3) The signal varies with movement of
M2 such that:
I(x) = 0.5I(n)cos2pnx
4) Since n is polychromatic, I(x) is the
sum of intensities of all interfering
wavelengths at mirror position x.
5) Place sample between interferometer
and detector and I(x) is reduced due
to absorptions.
6) Perform FT gives plot of I(n) vs n.
7) Background is obtained from a
separate experiment.
This is what you get!
Sample types:
Sample Preparations:
• NaCl crystals: 4000 – 650 cm-1

• KBr pellet or crystals: 4000 – 400 cm-1

• CsI crystal: 4000 – 150 cm-1

• CaF2 (water insoluble): 4000 –


1100cm-1

• Transparent PE or PTFE films

• Recycled bottle caps


– Perforated Al foil
– Plastic shopping bag
• ATR crystal (ZnSe)

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