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AB SYSTEM IN NMR (Ramya) - 1

An AB system in NMR involves two strongly coupled nuclei, designated A and B, resulting in a spectrum with four peaks and distorted doublets. The energy levels of the system can be calculated using specific equations, with the lowest and highest energy states being αα and ββ, respectively. The document also outlines methods for determining line positions, measuring coupling constants, and calculating chemical shifts for the AB system.

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15 views11 pages

AB SYSTEM IN NMR (Ramya) - 1

An AB system in NMR involves two strongly coupled nuclei, designated A and B, resulting in a spectrum with four peaks and distorted doublets. The energy levels of the system can be calculated using specific equations, with the lowest and highest energy states being αα and ββ, respectively. The document also outlines methods for determining line positions, measuring coupling constants, and calculating chemical shifts for the AB system.

Uploaded by

jefrilsam84
Copyright
© © All Rights Reserved
We take content rights seriously. If you suspect this is your content, claim it here.
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AB SYSTEM IN NMR

K.Ramya
I Msc Chemistry
INTRODUCTION OF AB SYSTEM IN NMR

• An AB system in nuclear magnetic resonance (NMR) is a spin system


where two nuclei are strongly coupled and are designated by the letters A
and B.

Spectrum:
• The spectrum of an AB system has four peaks.
• The analysis gives |JAB|, and D (difference of chemical shifts of A and B,
in Hz). JAB appears two times in the spectrum (property of repeated
spacings), as outer separation of peaks.
AB system
• A system containing two protons, HA & HB which couple with each other but do
not couple with any other proton.
• In AB system the doubles are distorted.i.e,They are not 1:1. The inner lines
becomes layer and the outer lines smaller.

EXAMPLE;

AB

Energy level of AB system,

The four energy levels for an AB system are given in a very straight forward way by
the equation below, by substituting the four possible spin combinations of mA and mX (+
+, +-, -+, --)

E = -(mAνA + mXνX) + mAmX JAX


There are four states:
αα, αβ, βα, ββ.

 αα is the lowest energy state (m = +½).


 ββ is the highest energy state (m = -½).
 The first term in the equation is chemical shift part.
 The second term in equation is coupling part.
 αβ and βα –Zero quantum.

State mA mB mT Energy

Ββ -1/2 -½ -1 ½(νA + νX) + J/4


βα -1/2 +½ 0 ½(νA - νX) - J/4
αβ +1/2 -½ 0 -½(νA - νX)-J/4
αα -1/2 +½ +1 -½(νA + νX)+ J/4
When the energies of the αβ and βα states approach each other,
they begin to mix, the αβ state develops some βα character and vice.
The energy of the βα state, instead of ½ (νA-νB), then becomes ½
[(νA-νB)^2 + J^2]½ (defined as D)

State mA mB mT Energy

Ββ -1/2 -½ -1 ½(νA + νX) + J/4


βα -1/2 +½ 0 +D-J/4
αβ +1/2 -½ 0 -D-J/4
αα -1/2 +½ +1 -½(νA + νX)+ J/4

D = ½ [(νA-νB)^2+ J^2]½
Q = J/∆ν + 2D
Q → 0 ∆ν >> J
Q → 1 ∆ν →0
Solving an AB pattern:
 Determine the four line positions in Hz, and measure JAB
|JAB| = (ν1 - ν2) = (ν3 – ν4)
= 10 Hz

Calculate the center position (in Hz):


Vcenter = ½ (ν2 + ν3)
= 2024.1Hz
 Calculate νAB.
= (ν1 - ν4) (ν2 - ν3)
=9.96Hz

Calculate νA and νB
νA = νcenter + ½ ∆νAB = 2029.08 Hz
νB = νcenter - ½ ∆νAB = 2019.1 Hz
δB = νB / MHz = 6.73
δA = νA / MHz = 6.76
EXAMPLE
The AB quartet at 3.7 δ can be analyzed as follows:
THANK YOU

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