Decoding NMR Spectra: Chemical Shifts, Integration, and Splitting - Prof. Debbie C. Crans, Study notes of Organic Chemistry

An introduction to nuclear magnetic resonance (nmr) spectroscopy, focusing on the interpretation of chemical shifts, integration, and spin-spin splitting. Nmr is a powerful analytical technique used to determine the structure and dynamics of molecules. How the number of peaks in an nmr spectrum is related to the number of hydrogen atoms attached to carbons, and discusses the practical aspects of signal splitting and the recommended order of determination.

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2010/2011

Uploaded on 11/18/2011

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18 November
What NMR tells us
Chemical shift δ
Integration
Spin spin splitting
Signal splitting – defining H atom neighbors
NMR spectra usually complex (not only singlets)
Number of peaks = n + 1
n = # of H attached to C next to that group
Protons bound to a carbon that has a carbon with other protons are affected by the other
protons (spin spin splitting)
Practical Aspect of Signal Splitting: How Many & Sizes
N + 1 Rule
H-C signal splits into n + 1 peaks (n = # H’s on adjacent C’s)
Signal Splitting – Structural Complexities
If adjacent H’s are not all equivalent (chemically equal), situation can be more complicated (split
signals may be split individually)
Recommended Order of Determination
List signals to assign, and δ to match up with
Begin with easiest peaks
Such as CH next to O
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18 November What NMR tells us Chemical shift δ Integration Spin spin splitting Signal splitting – defining H atom neighbors NMR spectra usually complex (not only singlets) Number of peaks = n + 1 n = # of H attached to C next to that group Protons bound to a carbon that has a carbon with other protons are affected by the other protons (spin spin splitting) Practical Aspect of Signal Splitting: How Many & Sizes N + 1 Rule H-C signal splits into n + 1 peaks (n = # H’s on adjacent C’s) Signal Splitting – Structural Complexities If adjacent H’s are not all equivalent (chemically equal), situation can be more complicated (split signals may be split individually) Recommended Order of Determination List signals to assign, and δ to match up with Begin with easiest peaks Such as CH next to O

CH 2 (or CH 3 ) with only one neighbor with H’s I is used to make sure assignment is proper Splitting is the final test The coupling constant of a trans is bigger than that of a cis