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Advanced Organic Chemistry: H-1 NMR spectrum of 1,3-dimethylbenzene

The H-1 hydrogen-1 (proton) NMR spectrum of 1,3-dimethylbenzene

Doc Brown's Chemistry Advanced Level Pre-University Chemistry Revision Study Notes for UK IB KS5 A/AS GCE advanced A level organic chemistry students US K12 grade 11 grade 12 organic chemistry courses involving molecular spectroscopy analysing H-1 NMR spectra of 1,3-dimethylbenzene

C8H10 low and high resolution H-1 proton nmr spectrum of 1,3-dimethylbenzene analysis interpretation of chemical shifts ppm spin spin line splitting diagram H1 1-H nmr for m-xylene doc brown's advanced organic chemistry revision notes

TMS is the acronym for tetramethylsilane, formula Si(CH3)4, whose protons are arbitrarily given a chemical shift of 0.0 ppm. This is the 'standard' in 1H NMR spectroscopy and all other proton shifts, called chemical shifts, depend on the individual (electronic) chemical environment of the hydrogen atoms in an organic molecule - 1,3-dimethylbenzene here.

The chemical shifts quoted in ppm on the diagram of the H-1 NMR spectrum of 1,3-dimethylbenzene represent the peaks of the intensity of the chemical shifts of (which are often groups of split lines at high resolution) AND the relative integrated areas under the peaks gives you the ratio of protons in the different chemical environments of the 1,3-dimethylbenzene molecule.

1,3-dimethylbenzene, C8H10, (c) doc b , (c) doc b

Interpreting the H-1 NMR spectrum of 1,3-dimethylbenzene

For relatively simple molecules, the low resolution H-1 NMR spectrum of 1,3-dimethylbenzene is NOT a good starting point because the three 1H resonances from the benzene ring protons are very close together.

From high resolution spectra you would expect the hydrogen atoms (protons) of 1,3-dimethylbenzene occupy 4 different chemical environments (diagram above for 1,3-dimethylbenzene).

Although there are 10 hydrogen atoms in the molecule, there are only 4 possible different chemical environments for the hydrogen atoms in 1,3-dimethylbenzene molecule.

The integrated signal proton ratio is actually for aryl:alkyl protons: 1:2:1:6, when observed in the high resolution H-1 NMR spectrum, corresponding with the structural formula of 1,3-dimethylbenzene.

What you can get from the spectrum is a ratio of 2:3 for aryl/alkyl protons in 1,3-dimethylbenzene.

The high resolution H-1 NMR spectrum of 1,3-dimethylbenzene

All low and high resolution spectra of 1,3-dimethylbenzene show 4 groups of proton resonances and in the 4 ratio expected from the formula of 1,3-dimethylbenzene.

The ppm quoted on the diagram represent the peak of resonance intensity for a particular proton group in the molecule of 1,3-dimethylbenzene - since the peak' is at the apex of a band of H-1 NMR resonances due to spin - spin coupling field splitting effects - see high resolution notes on 1,3-dimethylbenzene below.

(a) 1H Chemical shift 7.11 ppm (ring carbon atom 5 proton)

(b) 1H Chemical shift 6.94 ppm (ring carbon atom protons 4 and 6)

(c) 1H Chemical shift 6.96 ppm (ring carbon atom 2)

1H resonances (a) to (c) are close together and evidence for a disubstituted benzene ring - four ring protons.

(d) 1H Chemical shift 6.96 ppm (alkyl protons)

The two methyl groups consist of 6 equivalent protons and show no significant resonance splitting as there is no proton on the adjacent carbon atom of the benzene ring.

What you can get from the spectrum is a ratio of 2:3 for aryl:alkyl protons in 1,3-dimethylbenzene.


Number of directly adjacent protons 1H causing splitting Splitting pattern produced from the n+1 rule on spin-spin coupling and the theoretical ratio of line intensities
0 means no splitting             1            
1 creates a doublet           1   1          
2 creates a triplet         1   2   1        
3 creates a quartet       1   3   3   1      
4 creates a quintet     1   4   6   4   1    
5 creates a sextet   1   5   10   10   5   1  
6 creates a septet 1   6   15   20   15   6   1

Key words & phrases: meta-xylene C8H10 C6H4(CH3)2 Interpreting the proton H-1 NMR spectra of 1,3-dimethylbenzene, low resolution & high resolution proton nmr spectra of 1,3-dimethylbenzene, H-1 nmr spectrum of 1,3-dimethylbenzene, understanding the hydrogen-1 nmr spectrum of 1,3-dimethylbenzene, explaining the line splitting patterns in the high resolution H-1 nmr spectra of 1,3-dimethylbenzene, revising the H-1 nmr spectrum of 1,3-dimethylbenzene, proton nmr of 1,3-dimethylbenzene, ppm chemical shifts of the H-1 nmr spectrum of 1,3-dimethylbenzene, explaining and analyzing spin spin line splitting in the H-1 nmr spectrum, how to construct the diagram of the H-1 nmr spectrum of 1,3-dimethylbenzene, how to work out the number of chemically different protons in the structure of the 1,3-dimethylbenzene organic molecule, how to analyse the chemical shifts in the hydrogen-1 H-1 proton NMR spectrum of 1,3-dimethylbenzene using the n+1 rule to explain the spin - spin coupling ine splitting in the proton nmr spectrum of 1,3-dimethylbenzene deducing the nature of the protons from the chemical shifts ppm in the H-1 nmr spectrum of 1,3-dimethylbenzene examining the 1H nmr spectrum of  1,3-dimethylbenzene analysing the 1-H nmr spectrum of 1,3-dimethylbenzene how do you sketch and interpret the H-1 NMR spectrum of 1,3-dimethylbenzene interpreting interpretation of the H-1 proton NMR spectrum of 1,3-dimethylbenzene m-xylene


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