IR | PPT

IR

Jan 6, 2019Download as PPTX, PDF0 likes225 views

This document summarizes infrared (IR) spectroscopy. It discusses the conditions required for IR spectroscopy to work, including that molecules must be polar, asymmetric, and have a stable or changeable dipole moment. It then explains how to calculate bond stretching frequencies using Hooke's law and discusses how force constant values vary based on bond strength, atom mass, hybridization, and resonance. Specific examples of calculated and experimental bond frequencies are provided.

Prepared By
Shanta Majumder
Session: 2016-17
Department of Chemistry
Comilla University
1/6/20191

Presentation On
IR Spectroscopy
1/6/20192

Presented Topics
• Conditions for IR
Spectroscopy
• Bond Stretching
Frequency
• Variation of Force
Constant Values
1/6/20193

1/6/20194
Conditions for IR Spectroscopy
• Molecule must be polar
• Molecule must be asymmetric
• Molecules must have stable or changeable
dipole moment

1/6/20195
Bond Stretching Frequency
The value of stretching vibrational frequency of a bond can be calculated
by the application of Hooke’s law which may be represented as:
ῡ =
1
2𝜋𝑐
𝑘
𝜇
Here,
𝑘= Force Constant
𝑐= Velocity of Light= 3× 108
cm/sec
𝜇= Reduced Mass=
𝑚1 𝑚2
𝑚1+𝑚2
; 𝑚1 & 𝑚2 are the masses of atoms in grams.

1/6/20196
Calculation of Bond Stretching Frequency
By using the masses in amu units and simplifying the equation of ῡ, we get:
ῡ=4.12 𝑘
𝜇
From the above equation, the bond frequencies for different types of bonds. Some
examples are given below:
Bonds Values ῡ=𝟒. 𝟏𝟐 𝒌
𝝁 (𝒄𝒎−𝟏
)
C-H Bond 𝑘=5 × 105
(for single bonds)
𝜇= 0.923
3032 𝑐𝑚−1
(Calculated)
3000 𝑐𝑚−1
(Experimental)
C-D Bond 𝑘=5 × 105
(for single bonds)
𝜇= 1.71
2228 𝑐𝑚−1
(Calculated)
2206 𝑐𝑚−1
(Experimental)
C=C Bond 𝑘=10 × 105
(for single bonds)
𝜇= 6
1682 𝑐𝑚−1
(Calculated)
1650 𝑐𝑚−1
(Experimental)
C=O Bond 𝑘=10 × 105
(for single bonds)
𝜇= 6.857
1573 𝑐𝑚−1
(Calculated)

1/6/20197
Variation of Force Constant Values
Force constant varies with:
• Strength of the bond
• Mass of the atoms
• Hybridization
• Resonance of the bonds

1/6/20198
Strength of the Bonds
Strong
Bond
Larger k
values
Higher ῡ
values
C=C C=C C−C
2150 𝑐𝑚−1 1650 𝑐𝑚−1
1200 𝑐𝑚−1
Increasing k Values

1/6/20199
Mass of the Atoms Bonded to Carbon
Increased
Mass
Reduced
Mass
Increases
k Value
Decreases
Lower ῡ
Values
C-H C-C C-O C-Cl C-Br C-I
3000𝑐𝑚−1
1200𝑐𝑚−1
1100𝑐𝑚−1
750𝑐𝑚−1
600𝑐𝑚−1
500𝑐𝑚−1
Increasing k Values

1/6/201910
Hybridization
s-character
increases
Bond
strength
increases
Higher k
values
𝑠𝑝 𝑠𝑝2
𝑠𝑝3
=C−H =C−H −C−H
3300𝑐𝑚−1 3100𝑐𝑚−1
2900𝑐𝑚−1
Increasing k Values
Higher ῡ
values

1/6/201911
Resonance
Resonance
increases
Bond
strength
decreases
k value
decreases
ῡ values
also
decreases
1715𝑐𝑚−1
1675 𝑐𝑚−1

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IR

1. Prepared By Shanta Majumder Session: 2016-17 Department of Chemistry Comilla University 1/6/20191

2. Presentation On IR Spectroscopy 1/6/20192

3. Presented Topics • Conditions for IR Spectroscopy • Bond Stretching Frequency • Variation of Force Constant Values 1/6/20193

4. 1/6/20194 Conditions for IR Spectroscopy • Molecule must be polar • Molecule must be asymmetric • Molecules must have stable or changeable dipole moment

5. 1/6/20195 Bond Stretching Frequency The value of stretching vibrational frequency of a bond can be calculated by the application of Hooke’s law which may be represented as: ῡ = 1 2𝜋𝑐 𝑘 𝜇 Here, 𝑘= Force Constant 𝑐= Velocity of Light= 3× 108 cm/sec 𝜇= Reduced Mass= 𝑚1 𝑚2 𝑚1+𝑚2 ; 𝑚1 & 𝑚2 are the masses of atoms in grams.

6. 1/6/20196 Calculation of Bond Stretching Frequency By using the masses in amu units and simplifying the equation of ῡ, we get: ῡ=4.12 𝑘 𝜇 From the above equation, the bond frequencies for different types of bonds. Some examples are given below: Bonds Values ῡ=𝟒. 𝟏𝟐 𝒌 𝝁 (𝒄𝒎−𝟏 ) C-H Bond 𝑘=5 × 105 (for single bonds) 𝜇= 0.923 3032 𝑐𝑚−1 (Calculated) 3000 𝑐𝑚−1 (Experimental) C-D Bond 𝑘=5 × 105 (for single bonds) 𝜇= 1.71 2228 𝑐𝑚−1 (Calculated) 2206 𝑐𝑚−1 (Experimental) C=C Bond 𝑘=10 × 105 (for single bonds) 𝜇= 6 1682 𝑐𝑚−1 (Calculated) 1650 𝑐𝑚−1 (Experimental) C=O Bond 𝑘=10 × 105 (for single bonds) 𝜇= 6.857 1573 𝑐𝑚−1 (Calculated)

7. 1/6/20197 Variation of Force Constant Values Force constant varies with: • Strength of the bond • Mass of the atoms • Hybridization • Resonance of the bonds

8. 1/6/20198 Strength of the Bonds Strong Bond Larger k values Higher ῡ values C=C C=C C−C 2150 𝑐𝑚−1 1650 𝑐𝑚−1 1200 𝑐𝑚−1 Increasing k Values

9. 1/6/20199 Mass of the Atoms Bonded to Carbon Increased Mass Reduced Mass Increases k Value Decreases Lower ῡ Values C-H C-C C-O C-Cl C-Br C-I 3000𝑐𝑚−1 1200𝑐𝑚−1 1100𝑐𝑚−1 750𝑐𝑚−1 600𝑐𝑚−1 500𝑐𝑚−1 Increasing k Values

10. 1/6/201910 Hybridization s-character increases Bond strength increases Higher k values 𝑠𝑝 𝑠𝑝2 𝑠𝑝3 =C−H =C−H −C−H 3300𝑐𝑚−1 3100𝑐𝑚−1 2900𝑐𝑚−1 Increasing k Values Higher ῡ values

11. 1/6/201911 Resonance Resonance increases Bond strength decreases k value decreases ῡ values also decreases 1715𝑐𝑚−1 1675 𝑐𝑚−1

12. 1/6/201912 THANKS TO ALL

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IR

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