LECTURE NOTE PREPARED BY DR.

SUPRIYO SAHA

Theory behind Nuclear Magnetic Resonance Spectroscopy

 The angular momentum of the charge created by the spinning electrons may be expressed

in terms of spin quantum number designated as ‘I’ (in units of h/2π were h is Planck’s

constant).

 Therefore, for a nuclei to exhibit NMR phenomenon the spin quantum number I is always

greater than 0.

 The spin quantum number I is directly associated with the mass number and the atomic

number of the nuclei.

 The value of I empirically as shown below:

(a) Zero-spin (I = O):

 Those where both the number of protons and neutrons are even, for instance: 12C, 16O, and
32
S.

 Nuclei in this category do not interfere with a NMR-signal from other nuclei.

 In case of, 12C and 16O has also been magnetic per chance, the NMR spectra of organic

molecules certainly would have been much more difficult and complex.
 (b) Half-Integral Spin I= ½

 Those where either the number of protons or the number of neutrons is odd.

 This constitutes the most important group of nuclei for their immense applications.
1
H ; 3H ;13C ; 19F ; 31P ; 15N ; 29S.

(c) Integral Spin (I = 1):

 Those where both the number of protons and the number of neutrons is odd.

Examples: Where I = 1, are : 2H(Deuterium) and 14N ; and where I > 1 are : 10B ; 11B ;
35
Cl ; 17O ; 27Al.

Orientations of Magnetic Nucleus under Application of External Magnetic Field (Bo)

Under the influence of external magnetic field, Bo, a magnetic nucleus may take up different

orientations with regard to that field, for instance:

(i) Two orientations: The number of possible orientation is given by (2I + 1), so that for nuclei

with spin ½ e.g., 1H, 13C, 19F only two orientations are allowed.

(ii) Three orientations: Both 2H (Deuterium) and 14N have I = 1 and, therefore, can take up

three orientations. These nuclei essentially possess both electric quadrupoles and magnetic

dipoles.
INFORMATIONS PROVIDED BY 1H-NMR (PROTON-NMR)

1
H-NMR provides a number of valuable information’s stated below, which are employed
for the structural elucidation as well as assay of important pharmaceutical substances,
namely:

(i) To record differences in the magnetic properties of the various nuclei present.

(ii) To deduce in large measure the exact locations of these nuclei within the molecule.

(iii) To deduce how many different types of hydrogen environments are present in the molecule.

(iv) To deduce which hydrogen atoms are present on neighboring carbon atoms.

(v) To measure exactly how many H-atoms are actually present in each of these environments.

Example: Figure depicts the NMR-spectrum of toluene (C6H5—CH3), which essentially

possesses two different species of H-atoms, for instance:

(a) Methyl hydrogen atoms (-CH3), and (b) Aromatic ring hydrogen atoms (-C6H5).
The NMR-spectrum corresponding to these two different chemical and magnetic environments.
Furthermore, the areas under each signal are in the ratio of the number of protons in each part of
the molecule, and thus actual measurement will reveal that the ratio of these areas is 5:3.