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Lecture 5

The document provides an overview of IR/Vibrational Spectroscopy, detailing its principles, selection rules, and types of molecular vibrations. It explains the significance of dipole moment changes for IR activity and describes vibrational frequencies and transitions, including fundamental and overtone transitions. Additionally, it categorizes molecular vibrations into stretching and bending types, highlighting their characteristics and behaviors.

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19 views12 pages

Lecture 5

The document provides an overview of IR/Vibrational Spectroscopy, detailing its principles, selection rules, and types of molecular vibrations. It explains the significance of dipole moment changes for IR activity and describes vibrational frequencies and transitions, including fundamental and overtone transitions. Additionally, it categorizes molecular vibrations into stretching and bending types, highlighting their characteristics and behaviors.

Uploaded by

iras43562
Copyright
© © All Rights Reserved
We take content rights seriously. If you suspect this is your content, claim it here.
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Download as PPTX, PDF, TXT or read online on Scribd
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Contents

 IR Spectroscopy /Vibrational Spectroscopy


 Selection rule of IR spectroscopy
 Vibrational frequency
 Fundamental Vibration and Overtone
 Principle of IR spectroscopy
 Type of molecular vibrations
IR/Vibrational Spectroscopy
Infra red Region 400- 4000 cm-1
Near IR Region Ordinary IR Region/Middle IR Region Far Region
12500-4000 cm-1 4000-600 cm-1 600-10 cm-1
Functional group Region Finger print Region
4000-1500 cm-1 1500-600 cm-1

Finger print Region


Functional Group Region
If two different molecules contain the
Different functional groups absorb at
same functional group, they show
characteristic frequencies in this region.
similar absorption above 1500 cm - (in
functional group region) but their
spectra differ in this region that is why
it is called as finger print region.

Due to the smaller amount of energy associated with the infrared radiation they can
not cause electronic transition but can only induce vibrational – rotational transitions
hence more accurately it should be called as Vibrational – Rotational spectroscopy.
IR/Vibrational Spectroscopy
Selection rule for molecule for IR spectra- The dipole moment of molecule
should change during the course of vibration

The molecules The molecules


IR Active Types of IR Inactive which do not show
which show IR
transition
molecule IR transition

Net dipole moment during No net dipole moment during


vibration. vibration
Homo-diatomic molecules O2, N2 etc.
hetero-diatomic (HCl, NO,
CO )molecules , angular
triatomic molecules (NO2,
H2O )etc. . CO2 is linear but some vibrational modes are IR active
IR/Vibrational Spectroscopy
Vibrational frequency : According to the Hook’s law the vibrational frequency for
vibrating diatomic molecule can be given as
m1 m2

Where K is force constant depends on the


strength of bond
µ is the reduce mass where m1 and m2
are mass of both the atoms
K for single bond =5 x 10 5 dyne/cm2 or gm/sec2
For double and triple bond it become double or triple respectively.
IR/Vibrational Spectroscopy
Principle of IR spectroscopy

On passing an IR radiation a molecule


can absorb it and can undergo a
transition from lower vibrational level
(V=0) to higher vibrational level (V=1)
only if there is a change in dipole
moment during the vibration (IR Active
vibration).
IR/Vibrational Spectroscopy
Zero point energy

Where V is vibrational quantum no.(V = 0,1,2,3…….)

This amount of energy is called zero point energy.


IR/Vibrational Spectroscopy
Fundamental Vibration and Overtone

When the transition occurs from ground


state to the first excited state then it is
called Fundamental Transition. Energy
required for Fundamental Transition is

∆E (0 1)= E(V=1) - E(V=0) = 3/2 hv0 - ½ hv0 = hv0


IR/Vibrational Spectroscopy
Fundamental Vibration and Overtone

Transition from ground state (v=0) to


second and onwards excited state is called
overtone Transition

∆E (0 2)= E(V=2) - E(V=0) = 5/2 hv0 - ½ hv0 = 2hv0 (first overtone)


∆E (0 3)= E(V=3) - E(V=0) = 7/2 hv0 - ½ hv0 = 3hv0 (second overtone)
and so on
IR/Vibrational Spectroscopy
Type of molecular vibrations

Symmetrical
Scissoring In-plane Bending Rocking
stretching

Type of
Stretching molecular Bending
Vibration vibrations vibration

Anti Symmetrical Wagging Out-plane Bending Twisting


stretching
IR/Vibrational Spectroscopy
Type of molecular vibrations
when the movement
Symmetrical of atoms with
stretching respect to a central
atom is in the same
In this type of direction.
vibration, the bond
distance b/w two
atoms changes but Stretching
atoms remains in Vibration
the same bond axis.

When one atom


approaches the
central atom
Anti Symmetrical but other
stretching departs from it.
IR/Vibrational Spectroscopy
Type of molecular vibrations

Scissoring In-plane Bending Rocking

In this type of
Bending vibration bond length
vibration remains same but the
position of atoms
changes relative to the
original bond axis

Wagging Out-plane Bending Twisting


Thank
You

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