Presented by A.Mounika M.

Pharm 1st year Pharmaceutical analysis Ssrcp,mahabubnagar

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INTRODUCTION
Most of the nuclei studied by NMR spectroscopy.

Ex: hydrogen, carbon etc

The number of each of the distinct types of

magnetically induced nuclei.

It reveals the different chemical environments of the

various forms of hydrogen present in molecule.

NMR
NMR involves interaction between nuclei and radio

frequency radiation.
The energy observed by the sample, and the

absorption can be observed as a change in the signal developed by a radio frequency detector and amplifier.
The energy absorption can be related to the magnetic

dipolar nature of spinning nuclei.

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 The study of radio frequency radiation by

nuclei is called nuclear magnetic resonance.

NMR mainly involves the magnetic energy of

nuclei when they are placed in magnetic field and the transitions occur in the wave region of

the spectrum.
The amount of energy available in radio

frequency region is just sufficient to affect the

nuclear spin of the atom in a molecule.
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 Three important factors

Frequency of spectral lines or bands. Intensity of spectral lines or bands. Shape of spectral lines or bands.

NUCLEAR SPIN
Many atomic nuclei carry a charge.
Nuclei of atoms are composed of protons and

neutrons.
This nuclei having property called spin. In nuclei this charge spins on the nuclear axis and this

circulation of nuclear charge generates a magnetic

dipole along the axis.
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=>

 All charged particles in a nucleus will cause the

nucleus behave like a small bar magnet, with its magnetic moment along the axis of rotation.

 Nucleus have the property to spin their own axis

and angular momentum is (h/2).

The net resultant of the angular momentum of

nuclear particles is called nuclear spin.

The nucleus having nuclear spin quantum

number I, there are (2I+1) spin states.

Nuclear particles in NMR having two properties. Net spin associated with protons and neutrons. The distribution of positive charge.
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 The net spin obtained by adding spin numbers of

individual protons and neutrons.

The spin numbers I have values 0,1/2,3/2,5/2 and so

forth. (I=0 represents no spin).

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PRINCIPLES FOR THE NUCLEAR SPIN

If the sum of protons and neutrons is even, I is 0 or

integral (0,1,2,3.).
If the sum of the protons and neutrons is odd, I is half

integral (1/2, 3/2, 5/2.).

If both protons and neutrons are even numbered, I is

zero.

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Number of protons Even Odd

SPIN QUANTUM OF VARIOUS NUCLEI

Number of neutrons Even Even Spin quantum number 0 , 3/2

Examples

12C,16O,32S 1H,19F,31P, 11B

,79Br
Even Odd ,3/2
13C,127I

Odd

Odd

2H,14N

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Magnetic properties occur with those nuclei which have Odd atomic number and odd mass number Ex:

Odd atomic number and even mass number Ex:

Even atomic number and odd mass number Ex:

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 The number of allowed spin states I may adopt is

quantized and is determined by its nuclear spin quantum number I.

The number I is a physical constant, and that are

2I+1 allowed spin states with integral differences

ranging +I to I.
The individual spin states fit into the sequence

+I, (I-1),-----(I+1), -I

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 A proton has the spin quantum number I=1/2,

two allowed spin states (2(1/2)+1=2), for its nucleus -1/2 and +1/2.
For Chlorine nucleus I=3/2, there are four

allowed spin stated (2(3/2)+1=4), for its -3/2, -1/2,

+1/2, +3/2.

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 A hydrogen nucleus may have a clockwise (+1/2)

MAGNETIC MOMENT the nuclear or counter clockwise (-1/2) spin, and

magnetic moment () in the two cases are pointed in opposite directions.
In an applied magnetic field, all protons have

their magnetic moment either aligned with the field or opposed to it.

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The two allowed spin states for a proton

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 The aligned configuration of magnets is

stable having lower energy. The magnets are opposed (not aligned) the center magnet is repelled out of its current having high energy orientation.

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 Protons and neutrons posses magnetic properties, they

are associated with a magnetic moment for the nuclei.

The relation between the magnetic moment and

nuclear spin quantum number is

=k(I(I+1))
K= constant
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 Spin quantum number I determines the no of

orientations a nucleus may assume in an external uniform magnetic field in accordance with the formula 2I+1.
1H nucleus having spin quantum number I=1/2 ,

There are two spin states given by

(2I+1) = 2*1/2+1=2 Which have the values +1/2 and -1/2

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Two energy levels for a proton in a magnetic field Bo

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 In the case of chlorine nucleus there are four

energy levels +3/2 and -3/2 spin states are aligned with the applied field and opposed to the applied field respectively. +1/2 ad -1/2 spin states have intermediate orientations.

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Absorption of energy
When the nuclei aligned with an applied field are

induced to absorb energy and change their spin orientation with respect to the applied field.

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 The energy absorption is a quantized process,

and the energy absorbed must equal the energy difference between the two states involved.

h = planks constant

V= frequency

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 The energy difference is a function of the

strength of the applied magnetic field Bo.

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 This energy difference depends upon the applied

magnetic field.

E = N Ho/ I = nuclear magnetic moment

Ho= applied magnetic field

N = nuclear magneton

I= spin quantum number

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The origin of nmr spectra

According to the quantum mechanics a proton

having two orientations +1/2,-1/2.

The energies characterized by the energies

E1= +1/2 Ho and E2= -1/2 Ho.

The energy difference between them

E = E2-E1 = Ho = magnetic moment of the spinning nucleus

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 Applying Bohr frequency relation

V=Ho/h This is basic NMR equation and would imply that all protons would resonate at the same field and frequency.
The fundamental equation for NMR correlating

electromagnetic frequency with magnetic field strength V= Ho/2 = gyro magnetic ratio
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 Gyro magnetic ratio or magnetogyric ratio is

characteristic of any nuclear species that has a finite value I.

Each nucleus has a different ratio of magnetic

moment to angular momentum, since each has different charge and mass. This ratio called gyromagnetic ratio.
It is regarded as the proportionality constant

between the magnetic moment and spin number I.

=2/hI
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Theory of nmr spectroscopy

Spinning nuclei-magnetic moments : the spinning

of a charged particle generates magnetic field.

Nuclear magnetic moments with no magnetic moment

applied magnetic field Ho

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 Magnetic moment and magnetic field:

E= - H .Ho H= component of magnetic moment in the direction of the field. Ho=the strength of external field.

A particle with a spin quantum number I and magnetic

quantum number m, the energy of quantum level is given by E=-mB.Ho/I B= nuclear magneton (5.049X10 -24 erg-1/gauss )
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Nuclear Magnetic Resonance

When a nuclei of spin + encounters a photon where n = E/h, the two couple

The nuclei flips its spin state from + to and is now opposed to B0

The nuclei relaxes with the re-emission of a photon and returns to the + spin state

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The mechanism of absorption

Protons absorbs energy because they begin to

precess in an applied magnetic field. Owing to the earth gravitational field the top begins to wobble or precess about its axis.

A top precessing in the earths gravitational field

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 The spinning nucleus behaves in a similar

fashion under the influence of an applied magnetic field.

The nucleus begins to precess about its own axis of

spin with angular frequency . = larmor frequency directly proportional to applied magnetic energy.
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 If the applied field 1.41 tesla, the frequency of

precession is approx 60Mhz.

Precession

oscillating electric field.

If the radiofrequency waves of this frequency are

supplied to the precession proton , the energy can be absorbed.

Frequency of oscillating electric field = frequency

of electric field generated by the precessing

nucleus.
This condition is called resonance.
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conclusion
Nuclei having protons, this charge spins on the

nuclear axis and generates the magnetic field,

when applied magnetic field, the protons will precess.
The precessing protons absorb energy from radio

frequency source, and the absorption can be

observed as a change in signal developed by the

radio frequency detector.
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Reference:
Organic spectroscopy william kemp third edition.
Instrumental methods of chemical analysis B.K.

Sharma.
Introduction to spectroscopy pavia. Instrumental methods of chemical analysis

gurudeep R.chatwal.

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QUESTION:
What is the spin quantum number of this molecule

&how?

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