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Powerpoint Templates 
Page 1 
A.Solairajan 
1st year 
M.pharm(analysis)
Presentation outline 
•Introduction -Spin-spin Coupling 
•Fundamental principles and theory -Coupling constant 
Powerpoint Templates 
Page 2 
•Instrumentation -2D-NMR 
•Solvents -NOE 
•Chemical shift -NOESY 
•Factors affecting chemical shift -COSY 
•Interpretation of proton -Applications 
NMR spectra 
•Proton chemical shifts
Powerpoint Templates 
Page 3 
Introduction:- 
Nuclear Magnetic Resonance (NMR) is a spectroscopy 
technique which is based on the absorption of electromagnetic radiation 
in the radio frequency region 4 to 900 MHz by nuclei of the 
atoms. 
Proton Nuclear magnetic resonance spectroscopy is one of the 
most powerful tools for elucidating the number of hydrogen or proton 
in the compound. 
It is used to study a wide variety of nuclei: 
• 1H 15N 
• 19F 19F 
•13C 31P
Powerpoint Templates 
Page 4 
Theory of NMR:- 
Spin quantum number (I) is related to 
the atomic and mass number of the nucleus. 
Elements with either odd mass or odd atomic 
number have the property of nuclear “spin”.
If an external magnetic field is applied, the number of 
Powerpoint Templates 
Page 5 
possible orientations calculated by (2I+1). 
Hydrogen has spin quantum number I=1/2 and 
possible orientation is (2*1/2+1=2) two +1/2 and -1/2.
Principles of NMR 
Powerpoint Templates 
Page 6 
The theory behind NMR comes 
from the spin of a nucleus and it 
generates a magnetic field. Without an 
external applied magnetic field, the 
nuclear spins are random in directions. 
But when an external magnetic 
field(Bo), is present the nuclei align 
themselves either with or against the 
field of the external magnet.
Powerpoint Templates 
Page 7 
If an external magnetic field is 
applied, an energy transfer (ΔE) is 
possible between ground state to 
excited state. 
when the spin returns to its 
ground state level, the absorbed 
radiofrequency energy is emitted at 
the same frequency level. 
The emitted radiofrequency 
signal that give the NMR spectrum of 
the concerned nucleus. 
.
The emitted radio frequency is directly proportional 
Powerpoint Templates 
Page 8 
to the strength of the applied field. 
γBo 
2П 
v = 
Bo= External magnetic field experienced by proton 
γ = Magnetogyric ratio ( The ratio between the nuclear 
magnetic moment and angular moment)
Powerpoint Templates 
Page 9 
NMR spectrum 
The NMR spectrum is a plot of intensity of NMR 
signals VS magnetic field (frequency) in reference to TMS
Powerpoint Templates 
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NMR instrumentation 
1. Sample holder 4. Sweep generator 
2. Permanent magnet 5. Radio frequency transmitter 
3. Magnetic coils 6. Radio frequency receiver 
7.Read out systems
1.Sample holder :- Glass tube with 8.5 cm long,0.3 cm 
Powerpoint Templates 
Page 11 
in diameter 
2.Permanent magnet :- It provides homogeneous magnetic 
field at 60-100 MHZ 
3.Magnetic coils :- These coils induce magnetic field 
when current flows through them. 
4.Sweep generator :- To produce the equal amount of 
magnetic field pass through the sample
Powerpoint Templates 
Page 12 
5.Radio frequency :- A radio transmitter coil 
transmitter that produces a short powerful 
pulse of radio waves 
6.Radiofrequency :- A radio receiver coil that detects Receiver 
radio frequencies emitted as 
nuclei relax to a lower energy level 
7.Readout system :- A computer that analyses 
and record the data
Powerpoint Templates 
Page 13 
Solvents used in NMR 
The following solvents are normally used in which 
hydrogen replaced by deuterium. 
CCl4 - carbon tetrachloride 
CS2 - carbon disulfide 
CDCl3 - Deuteriochloroform 
C6D6 - Hexa deuteriobenzene 
D2O - Deuterium oxide
Powerpoint Templates 
Page 14 
Chemical shift 
A chemical shift is defined as the difference in parts 
per million (ppm) between the resonance frequency of the 
observed proton and tetramethylsilane (TMS) hydrogens. 
TMS is the most common reference compound in NMR, 
it is set at δ=0 ppm
Powerpoint Templates 
Page 15 
Shielding of protons:- 
High electron density around a nucleus shields the 
nucleus from the external magnetic field and the signals are 
upfield in the NMR spectrum 
Deshielding of protons:- 
Lower electron density around a nucleus deshields 
the nucleus from the external magnetic field and the 
signals are downfield in the NMR spectrum
Factors affecting chemical shift:- 
Powerpoint Templates 
Page 16 
• Electronegative groups 
• Magnetic anisotropy of π-systems 
• Hydrogen bonding 
Electronegative groups:- 
Electronegative groups attached to the C-H system 
decrease the electron density around the protons, and there is 
less shielding (i.e.deshielding) and chemical shift increases 
Compound Chemical shift 
CH3I 2.16 
CH3Br 2.65 
CH3Cl 3.10 
CH3F 4.26
Powerpoint Templates 
Page 17 
Magnetic anisotropy of π-systems:- 
 The word "anisotropic" means "non-uniform". So magnetic 
anisotropy means that there is a "non-uniform magnetic field". 
 Electrons in π systems (e.g. aromatics, alkenes, alkynes, carbonyls 
etc.) interact with the applied field which induces a magnetic field that 
causes the anisotropy. 
 It causes both shielding and deshielding of protons. 
 Example:-Benzene 
Hydrogen bonding:- 
 Protons that are involved in hydrogen bonding are typically change 
the chemical shift values. 
 The more hydrogen bonding, the more proton is deshielded and 
chemical shift value is higher.
Powerpoint Templates 
Page 18 
Proton NMR 
The most common for of NMR is based on the 
hydrogen-1 (1H), nucleus or proton. 
It can give information about the structure of any 
molecule containing hydrogen atoms.
Powerpoint Templates 
Page 19 
1H NMR chemical shift
Powerpoint Templates 
Page 20
Powerpoint Templates 
Page 21 
Proton NMR spectra of Ethanol:- 
1H spectrum of Ethanol:- 
3 types of proton 
CH3,CH2,OH
Powerpoint Templates 
Page 22 
1H NMR spectra of Benzene 
• Aromatic Hydrogen shows peak in the chemical shift scale 6.5-8.0 ppm. 
• From the above spectrum Benzene has same type of protons and it shows 
single peak at 7.26
Powerpoint Templates 
Page 23 
Interpretation of 1HNMR 
spectra:- 
Number of signals - Indicates how many "different kinds" of 
protons are present. 
Position of signals - Indicates something about (chemicalshift) 
magnetic (electronic) environment of protons 
Relative intensity of - Proportional to number of protons present 
signals 
Splitting of signals - Indicates the number of nearby nuclei 
(spin spin coupling) usually protons
Powerpoint Templates 
Page 24 
n+1 rule:- 
 The multiplicity of signal is calculated by using n+1 rule. 
 This is one of the rule to predict the splitting of proton 
signals. This is considered by the nearby hydrogen nuclei. 
Therefore, n= Number of protons in nearby nuclei 
 Zero H atom as neighbour n+1=0+1=1(singlet) 
 One H atom as neighbour n+1=1+1 = 2(doublet) 
 Two H atom as neighbour n+1=2+1 =3(triplet)
Powerpoint Templates 
Page 25 
Spin-spin coupling (splitting) 
The interaction between the spins of neighbouring 
nuclei in a molecule may cause the splitting of NMR 
spectrum.This is known as spin-spin coupling or splitting. 
The splitting pattern is related to the number of 
equivalent H-atom at the nearby nuclei. 
Ethyl acetate
Powerpoint Templates 
Page 26 
Rules for spin-spin coupling:- 
* Chemically equivalent protons do not show spin-spin coupling. 
* Only nonequivalent protons couple. 
* Protons on adjacent carbons normally will couple. 
* Protons separated by four or more bonds will not couple.
Powerpoint Templates 
Page 27 
Coupling Constant 
• The distance between the peaks in a given multiplet is 
a measure of the splitting effect known as coupling constant. 
• It is denoted by symbol J, expressed in Hz. 
• Coupling constants are a measure of the effectiveness 
of spin-spin coupling and very useful in 1H NMR of complex 
structures.
Powerpoint Templates 
Page 28 
2D NMR 
Basics of 2D NMR Experiment:- 
Basis: Interaction of nuclear spins (1H with 1H, 1H with 13C, etc.) plotted in two 
dimensions 
• Normal spectra( 1D NMR) are plots of intensity Vs frequency. 
• In 2D NMR intensity is plotted as function of two frequencies called f1 & f2 
• In general, 2D’s can be divided into two types, 
Homonuclear 
Heteronuclear 
• Each type can provide either through-bond 
(COSY-type) or through space (NOESY-type) 
coupling information
Powerpoint Templates 
Page 29 
2D-Correlation spectra
Powerpoint Templates 
Page 30 
2-D NMR –Signal is recorded as a function of two time 
variables, t1 and t2. 
•Rf pulses are generally applied during the preparation and 
mixing periods.
Powerpoint Templates 
Page 31 
Applications of 2D NMR:- 
 Simplifies analysis of more complex or ambiguous 
cases such as proteins. 
 Obtain structural information not accessible by one-dimensional 
NMR methods.
Powerpoint Templates 
Page 32 
Techniques include: 
• Correlation Spectroscopy (COSY) 
• Heteronuclear Correlation Spectroscopy (HETCOR) 
• Heteronuclear Multiple-Quantum Coherence (HMQC) 
• Nuclear Overhauser Effect Spectroscopy (NOESY) 
• Incredible Natural Abundance Double Quantum Transfer 
Experiment (INADEQUATE) 
• Many others
Routine 2-D NMR Experiments:- 
Powerpoint Templates 
Page 33 
COrrelationSpectroscopY(COSY) –Scalar Coupling 
»Identifies all coupled spins systems. 
Nuclear OverhauserEffect SpectroscopY(NOESY) –Dipolar 
Coupling 
»Identifies neighboring spin systems (≤5 Å) 
»Identifies chemical exchange. 
Heteronuclear Multiple/Single Quantum Correlation 
(HMQC/HSQC) –Scalar Coupling 
»Identifies coupling between heteronuclei(C-H, N-H)
COSY: Homonuclear correlated spectroscopy. Correlation 
Powerpoint Templates 
Page 34 
between protons that are coupled to each other 
TOCSY: Total Correlation Spectroscopy- Uses a spin-lock for 
coherence transfer. During the spin-lock all protons of 
a coupled system become "strongly coupled," leading to 
cross peaks between all resonances of a coupled system. 
HETCOR: Heteronuclear correlation, usually between 1H 
and 13C resonances mediated by JC-H.
NOESY, ROESY: Proton-proton correlation mediated by 
dipolar coupling (NOE effect). Correlation between 
protons that are close in space. This is the single most 
powerful NMR technique for determining the 3- 
dimensional structure of molecules from 
conformations of small molecules to the 3-dimensional 
structure of small proteins. 
HOESY: Heteronuclear Overhauser Effect Spectroscopy. 
Correlation between protons and heteronuclei that are 
close in space. 
Powerpoint Templates 
Page 35
Powerpoint Templates 
Page 36 
COSY experiment 
•Correlation Spectroscopy 
•Commonly used for regiochemical assignment 
•Cross-peaks appear if spin coupling is present 
•Protons that are separated by 2 or 3 bonds are usually detected
Powerpoint Templates 
Page 37 
Nuclear Overhauser Effect 
• NOE Caused by dipolar coupling between nuclei. 
• The local field at one nucleus is affected by the presence 
of another nucleus. The result is a mutual modulation of 
resonance frequencies. 
N 
S 
N 
S
Powerpoint Templates 
Page 38 
Nuclear Overhauser Effect 
The intensity of the interaction is a function of the 
distance between the nuclei according to the following equation. 
I = A (1/r6) 
I - intensity 
A - scaling constant 
r - internuclear distance 
r1,2 
1H 1H 
1 2 
r1,3 r2,3 
1H 
3 
Arrows denote cross relaxation pathways 
r1,2 - distance between protons 1 and 2 
r2,3 - distance between protons 2 and 3 
The NOE provides a link between an 
experimentally measurable quantity, I, and 
internuclear distance. 
NOE is only observed up to 5 Å.
Powerpoint Templates 
Page 39
GENERAL APPLICATIONS OF 
Powerpoint Templates 
Page 40 
NMR SPECTROSCOPY 
 NMR is used in biology to study the Biofluids, Cells, Per fused 
organs and biomacromolecules such as Nucleic acids(DNA, 
RNA), carbohydrates Proteins and peptides. And also 
Labeling studies in biochemistry. 
 NMR is used in physics and physical chemistry to study High 
pressure Diffusion ,Liquid crystals ,liquid Crystal solutions , 
Membranes, Rigid solids. 
 NMR is used in food science.
Contd… 
 NMR is used in pharmaceutical science to study 
Pharmaceuticals and Drug metabolism. 
 NMR is used in chemistry to ; 
• Determine the Enantiomeric purity. 
• Elucidate Chemical structure of organic and 
Powerpoint Templates 
Page 41 
NMR SPECTROSCOPY 
ECTROSCOPY 
SCOPY 
inorganic compounds. 
• Macromolecules –ligand interaction.
Powerpoint Templates 
Page 42 
1H-NMR SPECTROSCOPY 
applications 
1H widely used for structure elucidation. 
Inorganic solids- In organic compounds are investigated by 
solid state 1H-NMR.eg CaSO4⋅H2O. 
Organic solids- Solid-state 1H NMR constitutes a powerful 
approach to investigate the hydrogen-bonding and ionization 
states of small organic compounds. 
• Direct correlation with hydrogen-bonding lengths could 
be demonstrated, e.g. for amino acid carboxyl groups.
Polymers and rubbers- Examine hydrogen bonding and acidity. 
Peptides and proteins 
Clinical and scientific research 
In vivo NMR studies- 
• concerned with 1H NMR 
Powerpoint Templates 
Page 43 
spectroscopy of human brain. 
• Many studies are concerned with altered levels 
of metabolites in various brain diseases. 
• To determine the spatial distribution of any 
given metabolite detected spectroscopically IS 
(image selected in vivo spectroscopy).
Application of NMR in medicine 
MRI is specialist application of multi dimensional 
Powerpoint Templates 
Page 44 
Fourier transformation NMR 
 Anatomical imaging. 
 Measuring physiological 
functions 
 Flow measurements and 
angiography. 
 Tissue perfusion studies. 
 Tumors
Powerpoint Templates 
Page 45 
References:- 
 Organic spectroscopy by William Kemp 
 Instrumental methods of chemical analysis by Chatwal 
 Instrumental methods of analysis by Willard 
 Wikipedia.org
Powerpoint Templates 
Page 46

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Powerpoint Templates for 1H NMR Spectroscopy Guide

  • 1. Powerpoint Templates Page 1 A.Solairajan 1st year M.pharm(analysis)
  • 2. Presentation outline •Introduction -Spin-spin Coupling •Fundamental principles and theory -Coupling constant Powerpoint Templates Page 2 •Instrumentation -2D-NMR •Solvents -NOE •Chemical shift -NOESY •Factors affecting chemical shift -COSY •Interpretation of proton -Applications NMR spectra •Proton chemical shifts
  • 3. Powerpoint Templates Page 3 Introduction:- Nuclear Magnetic Resonance (NMR) is a spectroscopy technique which is based on the absorption of electromagnetic radiation in the radio frequency region 4 to 900 MHz by nuclei of the atoms. Proton Nuclear magnetic resonance spectroscopy is one of the most powerful tools for elucidating the number of hydrogen or proton in the compound. It is used to study a wide variety of nuclei: • 1H 15N • 19F 19F •13C 31P
  • 4. Powerpoint Templates Page 4 Theory of NMR:- Spin quantum number (I) is related to the atomic and mass number of the nucleus. Elements with either odd mass or odd atomic number have the property of nuclear “spin”.
  • 5. If an external magnetic field is applied, the number of Powerpoint Templates Page 5 possible orientations calculated by (2I+1). Hydrogen has spin quantum number I=1/2 and possible orientation is (2*1/2+1=2) two +1/2 and -1/2.
  • 6. Principles of NMR Powerpoint Templates Page 6 The theory behind NMR comes from the spin of a nucleus and it generates a magnetic field. Without an external applied magnetic field, the nuclear spins are random in directions. But when an external magnetic field(Bo), is present the nuclei align themselves either with or against the field of the external magnet.
  • 7. Powerpoint Templates Page 7 If an external magnetic field is applied, an energy transfer (ΔE) is possible between ground state to excited state. when the spin returns to its ground state level, the absorbed radiofrequency energy is emitted at the same frequency level. The emitted radiofrequency signal that give the NMR spectrum of the concerned nucleus. .
  • 8. The emitted radio frequency is directly proportional Powerpoint Templates Page 8 to the strength of the applied field. γBo 2П v = Bo= External magnetic field experienced by proton γ = Magnetogyric ratio ( The ratio between the nuclear magnetic moment and angular moment)
  • 9. Powerpoint Templates Page 9 NMR spectrum The NMR spectrum is a plot of intensity of NMR signals VS magnetic field (frequency) in reference to TMS
  • 10. Powerpoint Templates Page 10 NMR instrumentation 1. Sample holder 4. Sweep generator 2. Permanent magnet 5. Radio frequency transmitter 3. Magnetic coils 6. Radio frequency receiver 7.Read out systems
  • 11. 1.Sample holder :- Glass tube with 8.5 cm long,0.3 cm Powerpoint Templates Page 11 in diameter 2.Permanent magnet :- It provides homogeneous magnetic field at 60-100 MHZ 3.Magnetic coils :- These coils induce magnetic field when current flows through them. 4.Sweep generator :- To produce the equal amount of magnetic field pass through the sample
  • 12. Powerpoint Templates Page 12 5.Radio frequency :- A radio transmitter coil transmitter that produces a short powerful pulse of radio waves 6.Radiofrequency :- A radio receiver coil that detects Receiver radio frequencies emitted as nuclei relax to a lower energy level 7.Readout system :- A computer that analyses and record the data
  • 13. Powerpoint Templates Page 13 Solvents used in NMR The following solvents are normally used in which hydrogen replaced by deuterium. CCl4 - carbon tetrachloride CS2 - carbon disulfide CDCl3 - Deuteriochloroform C6D6 - Hexa deuteriobenzene D2O - Deuterium oxide
  • 14. Powerpoint Templates Page 14 Chemical shift A chemical shift is defined as the difference in parts per million (ppm) between the resonance frequency of the observed proton and tetramethylsilane (TMS) hydrogens. TMS is the most common reference compound in NMR, it is set at δ=0 ppm
  • 15. Powerpoint Templates Page 15 Shielding of protons:- High electron density around a nucleus shields the nucleus from the external magnetic field and the signals are upfield in the NMR spectrum Deshielding of protons:- Lower electron density around a nucleus deshields the nucleus from the external magnetic field and the signals are downfield in the NMR spectrum
  • 16. Factors affecting chemical shift:- Powerpoint Templates Page 16 • Electronegative groups • Magnetic anisotropy of π-systems • Hydrogen bonding Electronegative groups:- Electronegative groups attached to the C-H system decrease the electron density around the protons, and there is less shielding (i.e.deshielding) and chemical shift increases Compound Chemical shift CH3I 2.16 CH3Br 2.65 CH3Cl 3.10 CH3F 4.26
  • 17. Powerpoint Templates Page 17 Magnetic anisotropy of π-systems:-  The word "anisotropic" means "non-uniform". So magnetic anisotropy means that there is a "non-uniform magnetic field".  Electrons in π systems (e.g. aromatics, alkenes, alkynes, carbonyls etc.) interact with the applied field which induces a magnetic field that causes the anisotropy.  It causes both shielding and deshielding of protons.  Example:-Benzene Hydrogen bonding:-  Protons that are involved in hydrogen bonding are typically change the chemical shift values.  The more hydrogen bonding, the more proton is deshielded and chemical shift value is higher.
  • 18. Powerpoint Templates Page 18 Proton NMR The most common for of NMR is based on the hydrogen-1 (1H), nucleus or proton. It can give information about the structure of any molecule containing hydrogen atoms.
  • 19. Powerpoint Templates Page 19 1H NMR chemical shift
  • 21. Powerpoint Templates Page 21 Proton NMR spectra of Ethanol:- 1H spectrum of Ethanol:- 3 types of proton CH3,CH2,OH
  • 22. Powerpoint Templates Page 22 1H NMR spectra of Benzene • Aromatic Hydrogen shows peak in the chemical shift scale 6.5-8.0 ppm. • From the above spectrum Benzene has same type of protons and it shows single peak at 7.26
  • 23. Powerpoint Templates Page 23 Interpretation of 1HNMR spectra:- Number of signals - Indicates how many "different kinds" of protons are present. Position of signals - Indicates something about (chemicalshift) magnetic (electronic) environment of protons Relative intensity of - Proportional to number of protons present signals Splitting of signals - Indicates the number of nearby nuclei (spin spin coupling) usually protons
  • 24. Powerpoint Templates Page 24 n+1 rule:-  The multiplicity of signal is calculated by using n+1 rule.  This is one of the rule to predict the splitting of proton signals. This is considered by the nearby hydrogen nuclei. Therefore, n= Number of protons in nearby nuclei  Zero H atom as neighbour n+1=0+1=1(singlet)  One H atom as neighbour n+1=1+1 = 2(doublet)  Two H atom as neighbour n+1=2+1 =3(triplet)
  • 25. Powerpoint Templates Page 25 Spin-spin coupling (splitting) The interaction between the spins of neighbouring nuclei in a molecule may cause the splitting of NMR spectrum.This is known as spin-spin coupling or splitting. The splitting pattern is related to the number of equivalent H-atom at the nearby nuclei. Ethyl acetate
  • 26. Powerpoint Templates Page 26 Rules for spin-spin coupling:- * Chemically equivalent protons do not show spin-spin coupling. * Only nonequivalent protons couple. * Protons on adjacent carbons normally will couple. * Protons separated by four or more bonds will not couple.
  • 27. Powerpoint Templates Page 27 Coupling Constant • The distance between the peaks in a given multiplet is a measure of the splitting effect known as coupling constant. • It is denoted by symbol J, expressed in Hz. • Coupling constants are a measure of the effectiveness of spin-spin coupling and very useful in 1H NMR of complex structures.
  • 28. Powerpoint Templates Page 28 2D NMR Basics of 2D NMR Experiment:- Basis: Interaction of nuclear spins (1H with 1H, 1H with 13C, etc.) plotted in two dimensions • Normal spectra( 1D NMR) are plots of intensity Vs frequency. • In 2D NMR intensity is plotted as function of two frequencies called f1 & f2 • In general, 2D’s can be divided into two types, Homonuclear Heteronuclear • Each type can provide either through-bond (COSY-type) or through space (NOESY-type) coupling information
  • 29. Powerpoint Templates Page 29 2D-Correlation spectra
  • 30. Powerpoint Templates Page 30 2-D NMR –Signal is recorded as a function of two time variables, t1 and t2. •Rf pulses are generally applied during the preparation and mixing periods.
  • 31. Powerpoint Templates Page 31 Applications of 2D NMR:-  Simplifies analysis of more complex or ambiguous cases such as proteins.  Obtain structural information not accessible by one-dimensional NMR methods.
  • 32. Powerpoint Templates Page 32 Techniques include: • Correlation Spectroscopy (COSY) • Heteronuclear Correlation Spectroscopy (HETCOR) • Heteronuclear Multiple-Quantum Coherence (HMQC) • Nuclear Overhauser Effect Spectroscopy (NOESY) • Incredible Natural Abundance Double Quantum Transfer Experiment (INADEQUATE) • Many others
  • 33. Routine 2-D NMR Experiments:- Powerpoint Templates Page 33 COrrelationSpectroscopY(COSY) –Scalar Coupling »Identifies all coupled spins systems. Nuclear OverhauserEffect SpectroscopY(NOESY) –Dipolar Coupling »Identifies neighboring spin systems (≤5 Å) »Identifies chemical exchange. Heteronuclear Multiple/Single Quantum Correlation (HMQC/HSQC) –Scalar Coupling »Identifies coupling between heteronuclei(C-H, N-H)
  • 34. COSY: Homonuclear correlated spectroscopy. Correlation Powerpoint Templates Page 34 between protons that are coupled to each other TOCSY: Total Correlation Spectroscopy- Uses a spin-lock for coherence transfer. During the spin-lock all protons of a coupled system become "strongly coupled," leading to cross peaks between all resonances of a coupled system. HETCOR: Heteronuclear correlation, usually between 1H and 13C resonances mediated by JC-H.
  • 35. NOESY, ROESY: Proton-proton correlation mediated by dipolar coupling (NOE effect). Correlation between protons that are close in space. This is the single most powerful NMR technique for determining the 3- dimensional structure of molecules from conformations of small molecules to the 3-dimensional structure of small proteins. HOESY: Heteronuclear Overhauser Effect Spectroscopy. Correlation between protons and heteronuclei that are close in space. Powerpoint Templates Page 35
  • 36. Powerpoint Templates Page 36 COSY experiment •Correlation Spectroscopy •Commonly used for regiochemical assignment •Cross-peaks appear if spin coupling is present •Protons that are separated by 2 or 3 bonds are usually detected
  • 37. Powerpoint Templates Page 37 Nuclear Overhauser Effect • NOE Caused by dipolar coupling between nuclei. • The local field at one nucleus is affected by the presence of another nucleus. The result is a mutual modulation of resonance frequencies. N S N S
  • 38. Powerpoint Templates Page 38 Nuclear Overhauser Effect The intensity of the interaction is a function of the distance between the nuclei according to the following equation. I = A (1/r6) I - intensity A - scaling constant r - internuclear distance r1,2 1H 1H 1 2 r1,3 r2,3 1H 3 Arrows denote cross relaxation pathways r1,2 - distance between protons 1 and 2 r2,3 - distance between protons 2 and 3 The NOE provides a link between an experimentally measurable quantity, I, and internuclear distance. NOE is only observed up to 5 Å.
  • 40. GENERAL APPLICATIONS OF Powerpoint Templates Page 40 NMR SPECTROSCOPY  NMR is used in biology to study the Biofluids, Cells, Per fused organs and biomacromolecules such as Nucleic acids(DNA, RNA), carbohydrates Proteins and peptides. And also Labeling studies in biochemistry.  NMR is used in physics and physical chemistry to study High pressure Diffusion ,Liquid crystals ,liquid Crystal solutions , Membranes, Rigid solids.  NMR is used in food science.
  • 41. Contd…  NMR is used in pharmaceutical science to study Pharmaceuticals and Drug metabolism.  NMR is used in chemistry to ; • Determine the Enantiomeric purity. • Elucidate Chemical structure of organic and Powerpoint Templates Page 41 NMR SPECTROSCOPY ECTROSCOPY SCOPY inorganic compounds. • Macromolecules –ligand interaction.
  • 42. Powerpoint Templates Page 42 1H-NMR SPECTROSCOPY applications 1H widely used for structure elucidation. Inorganic solids- In organic compounds are investigated by solid state 1H-NMR.eg CaSO4⋅H2O. Organic solids- Solid-state 1H NMR constitutes a powerful approach to investigate the hydrogen-bonding and ionization states of small organic compounds. • Direct correlation with hydrogen-bonding lengths could be demonstrated, e.g. for amino acid carboxyl groups.
  • 43. Polymers and rubbers- Examine hydrogen bonding and acidity. Peptides and proteins Clinical and scientific research In vivo NMR studies- • concerned with 1H NMR Powerpoint Templates Page 43 spectroscopy of human brain. • Many studies are concerned with altered levels of metabolites in various brain diseases. • To determine the spatial distribution of any given metabolite detected spectroscopically IS (image selected in vivo spectroscopy).
  • 44. Application of NMR in medicine MRI is specialist application of multi dimensional Powerpoint Templates Page 44 Fourier transformation NMR  Anatomical imaging.  Measuring physiological functions  Flow measurements and angiography.  Tissue perfusion studies.  Tumors
  • 45. Powerpoint Templates Page 45 References:-  Organic spectroscopy by William Kemp  Instrumental methods of chemical analysis by Chatwal  Instrumental methods of analysis by Willard  Wikipedia.org