Chapter 16: NMR Spectroscopy (i.e., the most exciting thing on the planet)

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1 Chapter 16: NMR Spectroscopy (i.e., the most exciting thing on the planet) ne day (soon), the following will make a lot of sense to you: The Proton: An Unexpected Journey NMR: Like electrons, have spin. Nuclei are considered NMR active if they have and number of and/or. This spin creates a. So we can think of as little. In the presence of an external magnetic field, the once -oriented protons either align or the external magnetic field (B o ). These spin states are equal in energy. Which one do you think has higher energy?

2 There is a energy between the two spin states. When the nucleus is subjected to energy that is to the energy gap between the two states, occurs, causing the nucleus to flip. At this point the nucleus is said to be in with B o. (typically this is radiation is ) If all nuclei absorbed at the same energy, NMR would be! Luckily, this is not the case. Nuclei are surrounded by electrons that can or them from the external magnetic field. So what can an NMR tell us? 1. Number of signals: how many types of protons are in the molecule 2. Chemical shift: the electronic environment around the proton 3. Integration: the number of protons each signal represents 4. Splitting: the number of neighboring protons

3 16.4 Number of Signals Protons with different environments will give different signals. Protons in the same electronic environment will give the same signal and are said to be. Chemical equivalence can be determined by: o Hydrogens on the same carbon are chemically equivalent. o Rotation: o Replacement test: How many signals should you expect in the 1 H NMR for the following molecules? Identify the number of signals expected in the 1 H NMR for each of the following compounds: Me

4 16.5 Chemical Shift The chemical shift (δ) of a proton is defined relative to the of absorption of a reference compound, usually. TMS: In many NMR solvents, 1% TMS is added as an internal standard. Chemical shift is reported in. δ(tms) = Most 1 H signals appear between. Alkane protons generally give signals around 1 2 ppm. Protons can be shifted when nearby electronegative atoms cause. HW? the more the atom, the greater the effect on δ

5 The protons in a are deshielded because the induced magnetic field of the π electrons reinforces the applied magnetic field. Predict the chemical shift for the signals in the 1 H NMR spectrum of each of the following compounds: A 1 H NMR spectrum was acquired for each of the following constitutional isomers. Comparison of the spectra reveals that only one of these spectra exhibits a signal between 6 and 7 ppm. Identify the structure that corresponds with this spectrum.

6 16.6 Integration The integration or area under the peak quantifies the number of protons giving rise to a signal. A computer will calculate the area of each peak representing that area with a STEP-CURVE. The computer operator sets one of the peaks to a whole number to let it represent a number of protons. The computer uses the integration ratios to set the values for the other peaks. Consider the following: Does it make sense to have a signal represent 1.48 hydrogens? What can be done to fix this? Predict the 1 H shifts and integrations for tert-butyl methyl ether. can also affect integrations. o Predict the 1 H shifts and integrations for 3-pentanone.

7 A compound with the molecular formula C 5 H 10 2 has the following NMR spectrum. Determine the number of protons giving rise to each signal. A compound with the molecular formula C 10 H 10 has the following NMR spectrum. Determine the number of protons giving rise to each signal. The 1 H NMR spectrum of a compound with molecular formula C 7 H 15 Cl exhibits two signals with relative integration 2:3. Propose a structure for this compound.

8 16.7 Multiplicity When a signal is observed in the 1 H NMR, often it is into multiple peaks. The number of peaks in each signal is dependent on the number of for the proton of interest. n+1 Rule: where n is the number of neighbors, the multiplicity of a proton will be n+1 o Ex: There are two main factors that determine whether or not splitting occurs: 1. protons cannot split each other. Ex:

9 2. To split each other, protons must be within bonds. Determine the multiplicity of each signal in the expected 1 H NMR spectrum of the following compound: Common Patterns of splitting: o An isolated group gives a triplet and a quartet. o An isolated group gives a doublet and a septet. o A group will give a singlet only and will integrate to protons.

10 Exchangeable protons will give signals and are not usually involved in. Their chemical shifts are. o Ex: H H H R R R N R With a given formula and 1 H NMR spectrum, you can determine a molecule s structure by a four-step process: 1. Calculate the degree or unsaturation or hydrogen deficiency index (HDI). What does the HDI tell you? 2. Consider the number of NMR signals and integration to look for symmetry in the molecule. 3. Analyze each signal, and draw molecular fragments that match the shift, integration, and multiplicity. 4. Assemble the fragments into a complete structure like puzzle pieces. How would you use NMR spectroscopy to distinguish between the following compounds?

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