14.1 An Introduction To NMR Spectroscopy
14.1 An Introduction to NMR SpectroscopyA. The Basics of Nuclear Magnetic Resonance (NMR) Spectroscopy nuclei with odd atomic number have a S ½ with two spin states ( 1/2 and -1/2)1H NMR (proton NMR): determines number and type of H atoms13C NMR (proton NMR): determines number and type of C atomsB0 applied magnetic field, measured in tesla (T)ν frequency used for resonance (to induce a spin flip), measured in hertz (Hz) andmegahertz (MHz)
14.1 An Introduction to NMR SpectroscopyA. The Basics of NMR Spectroscopy SMU has a 400 MHz (9.4 T) and a 500 MHz (11.7 T) instrument
14.1 An Introduction to NMR SpectroscopyB. Example 1H NMR Spectrum*
14.1 An Introduction to NMR SpectroscopyC. Outline for interpreting 1H NMR Spectrum1. Number of signals (14.2)2. Chemical shift of signals (14.3–14.4)3. Intensity of signals (14.5)4. Spin-spin splitting of signals (14.6–14.8)
14.2 1H NMR: Number of signalsA. General Principles Each chemically (magnetically) unique proton gives a unique signal Usually the 3H of a –CH3 and 2H of a –CH2– are identical (exceptionsare rings and chiral molecules) Different –CH3 groups may be identical or differentExample: How many magnetically unique H atoms doesCH3CH2CH2CH2CH3 contain?
14.2 1H NMR: Number of signalsA. General PrinciplesMore Examples: How many 1H NMR signals for the following?
14.2 1H NMR: Number of signalsB. Determining Equivalent Protons in Alkenes and Cycloalkanes(Practice Problem 14.4)1. Draw all bonds to H2. H only equivalent if cis (or trans) to the same groups
14.2 1H NMR: Number of signalsC. Enantiotopic and Diastereotopic Protons (Practice Problem 14.5)1. Enantiotopic protons give a single NMR signal2. Diastereotopic protons give a two NMR signals
14.2 1H NMR: Number of signalsD. Examples (Problem 14.35 c,f)
14.3 1H NMR: Position of Signals (Chemical Shift)A. Shielding and Deshielding Effects1. Shielded more e– density peak shifts upfield lower ppm2. Deshielded decreased e– density peak shifts downfield higher ppm
14.3 1H NMR: Position of Signals (Chemical Shift)A. Shielding and Deshielding Effects1. Shielded more e– density peak shifts upfield lower ppm2. Deshielded decreased e– density peak shifts downfield higher ppm
14.3 1H NMR: Position of Signals (Chemical Shift)A. Shielding and Deshielding Effects1. Shielded more e– density peak shifts upfield lower ppm2. Deshielded decreased e– density peak shifts downfield higher ppm
14.3 1H NMR: Position of Signals (Chemical Shift)A. Shielding and Deshielding Effects
14.3 1H NMR: Position of Signals (Chemical Shift)B. Chemical Shift Values
14.4 Chemical Shift of Protons on sp2 and spHybridized CarbonsA. Protons on Benzene Rings
14.4 Chemical Shift of Protons on sp2 and spHybridized CarbonsB. Protons on Carbon-Carbon Double BondsC. Protons on Carbon-Carbon Triple Bonds
14.4 Chemical Shift of Protons on sp2 and spHybridized CarbonsD. Regions of 1H NMR Spectra
14.4 Chemical Shift of Protons on sp2 and spHybridized CarbonsE. Examples (Problem 14.40a)
14.5 1H NMR: Intensity of SignalsA. The peak integration is proportional to the number of protons
14.5 1H NMR: Intensity of SignalsB. A compound with molecular formula C9H10O2 has the following spectrum. Howmany protons for each signal? add all integrations divide by #H Int/H sum(integrations)/total H
14.5 1H NMR: Intensity of SignalsC. Practice Problem 14.11:A compound of molecular formula C8H14O2 gives three NMR signals having theindicated integration values: signal [A] 14 units, signal [B] 12 units, signal [C] 44units. How many protons give rise to each signal?Sum of integration 14 12 44 70Total H 14Int/H 5[A] 14/5 3[B] 12/5 2[C] 44/5 9
14.6 1H NMR: Spin-Spin Splitting
14.6 1H NMR: Spin-Spin SplittingNMR signals are often split into multiple peaks.
14.6 1H NMR: Spin-Spin SplittingA. Splitting: How a Doublet ArisesAbsorbing protons: give rise to NMR signalAdjacent protons: cause signal to splitNMR signal: entire absorption due to a particular kind of protonNMR peak: lines within a signalA doublet is 1 signal with 2 peaks.
14.6 1H NMR: Spin-Spin SplittingB. Splitting: How a Triplet ArisesNMR signal: entire absorption due to a particular kind of protonNMR peak: lines within a signalA doublet is 1 signal with 2 peaks.
14.6 1H NMR: Spin-Spin SplittingC. Splitting: Rules and ExamplesRule 1: Equivalent protons don't split each other's signals.Rule 2: n adjacent protons split nearby protons into n 1 peaksRule 3: Splitting is observed for nonequivalent protons on the same carbon or adjacentcarbonsRule 4: Splitting is not generally observed between protons separated by more thanthree sigma bonds
14.6 1H NMR: Spin-Spin SplittingC. Splitting: Rules and ExamplesRule 4: Splitting is not generally observed between protons separated by more thanthree sigma bonds
14.6 1H NMR: Spin-Spin SplittingC. Splitting: Rules and Examples
14.6 1H NMR: Spin-Spin SplittingC. Splitting: Rules and ExamplesStep 1: Determine if protons are equivalentor differentStep 2: Determine if nonequivalent protonsare close enough to split each otherssignals
14.7 More Complex Examples of SplittingA. Equivalent Protons on Two Adjacent Carbons both –CH3 are equivalent Hb sees 6 Ha protons n 1 rule gives a septet
14.7 More Complex Examples of SplittingB. Nonequivalent Protons on Two Adjacent Carbons if Jab Jbc, signal is split into 12 peaks in linear chains Jab Jbc and a sextet is observed, (n 1 rule)
14.8 Spin-Spin Splitting in AlkenesA. Alkenes with 2H
14.8 Spin-Spin Splitting in AlkenesB. Alkenes with 3HHa: singletHb: doublet of doublets (Jtrans , Jgeminal)Hc: doublet of doublets (Jcis , Jgeminal)Hd: doublet of doublets (Jtrans , Jcis)
14.8 Spin-Spin Splitting in AlkenesB. Alkenes with 3H (Practice Problem 14.18)Draw splitting diagram for HbJab 13.1 HzJbc 7.2 Hz
14.9 Other Facts About 1H NMR SpectroscopyA. OH Protons – Usually aren't split and don't split other protons
14.9 Other Facts About 1H NMR SpectroscopyB. CyclohexanesC. Benzene Rings (Chapter 17)
14.10 Using 1H NMR to Identify an UnknownMolecular formula: C4H8O2IR shows an absorption for a C O bond1. Determine # protons2. Integration: # H atoms per signal3. Splitting patterns (with integrations) determine connectivity4. Chemical shifts to complete structure
14.11 13C NMR SpectroscopyA. 13C NMR: Number of Signals 13C has only 1.1% natural abundance giving a much weaker signal than 1H No splitting, every nonequivalent carbon appears as 1 peak
14.11 13C NMR SpectroscopyA. 13C NMR: Number of Signals
14.11 13C NMR SpectroscopyB. 13C NMR: Chemical Shifts
14.11 13C NMR SpectroscopyB. 13C NMR: Chemical Shifts
14.12 Magnetic Resonance Imaging
Chapter 14 Sample Problems14.24m/z 60IR: 3600-3200 cm–1
Chapter 14 Sample Problems14.19C3H4Cl2A. 1H NMR:1.75 ppm (doublet, 3H, J 6.9 Hz)5.89 ppm (quartet, 1H, J 6.9 Hz)B. 1H NMR:4.16 ppm (singlet, 2H)5.42 ppm (doublet, 1H, J 1.9 Hz)5.59 ppm (doublet, 1H, J 1.9 Hz)
Chapter 14 Sample Problems14.30
Chapter 14 Sample Problems14.30
14.70
14.1 An Introduction to NMR Spectroscopy A. The Basics of Nuclear Magnetic Resonance (NMR) Spectroscopy nuclei with odd atomic number have a S ½ with two spin states ( 1/2 and -1/2) 1H NMR (proton NMR): determines number and type of H atoms 13C NMR (proton
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