How to predict the frequency of NMR spectrum

  • Context: Undergrad 
  • Thread starter Thread starter SqrachMasda
  • Start date Start date
  • Tags Tags
    Frequency Nmr Spectrum
Click For Summary
SUMMARY

The discussion centers on predicting the frequency, splitting, and intensities of NMR spectra for trifluorophosphine, specifically focusing on phosphorus-31 NMR (31P-NMR). The user expresses uncertainty about the calculation methods and seeks guidance on available resources. It is established that accurate predictions require quantum chemistry calculations and that comparisons with similar molecules can aid in estimating chemical shifts and intensities.

PREREQUISITES
  • Understanding of NMR spectroscopy principles, particularly H-NMR and C-NMR.
  • Familiarity with phosphorus-31 NMR (31P-NMR) techniques.
  • Knowledge of spin-spin coupling and its effects on NMR splitting.
  • Basic concepts of quantum chemistry calculations for spectral predictions.
NEXT STEPS
  • Research quantum chemistry software tools for NMR spectrum predictions, such as Gaussian or ORCA.
  • Study the principles of chemical shift estimation in NMR by comparing similar molecules.
  • Learn about spin-spin coupling and its role in determining NMR splitting patterns.
  • Explore databases of pre-established NMR values for various compounds to aid in predictions.
USEFUL FOR

Chemists, particularly those specializing in NMR spectroscopy, researchers in quantum chemistry, and anyone involved in molecular analysis and spectral predictions.

SqrachMasda
Messages
42
Reaction score
0
I have a molecule and I'm barely accostumed to H-NMR and C-NMR
this has neither
it's trifluorophosphine
I have to predict the splitting, intensities and frequency
the first two I think I have some idea about
but I don't even know where to look on how I could calculate this
it seems like if you can calculate all this without an NMR, would that make these million dollar instruments a bit insignificant:rolleyes:
probably not

is this possible
where can I find info on it
there's nothing with it but the molecule and I am not sure if there is some kind of information I would need in order to find it
or is it just something I have to find from a a list of pre established values?

thanks
sorry for rambling
 
Physics news on Phys.org
This would have to be ##^{31}##P-NMR. One could estimate the chemical shift and intensities by comparing to the NMR of similar molecules. Splittings can be found by considering spin-spin coupling.

But generally speaking, a relatively accurate prediction of a NMR spectrum can only be obtained by quantum chemistry calculations.
 

Similar threads

Graduate Physical explanation of time-correlation function and spectrum
  • · Replies 3 ·
Replies
3
Views
2K
Graduate Bremsstrahlung single photon or spectrum
  • · Replies 1 ·
Replies
1
Views
1K
Graduate Are Protons and Nuclei Transitioning Between Spin States in NMR and MRI?
  • · Replies 2 ·
Replies
2
Views
2K
Undergrad Measured Spectrum of Stopped Wood Organ Pipe Shows ALL Overtones
  • · Replies 30 ·
2
Replies
30
Views
2K
Why Does the 31P NMR Spectrum of PF5 Depend on Temperature?
  • · Replies 4 ·
Replies
4
Views
3K
Finding the Magnetic Field (B_0) on a Graph [NMR]
  • · Replies 6 ·
Replies
6
Views
2K
Empirical approach for predicting mass spectra
  • · Replies 0 ·
Replies
0
Views
2K
Undergrad Line Spectra and low density gases
  • · Replies 5 ·
Replies
5
Views
2K
Learn How to Create COSY and TOCSY Spectra for NMR Analysis
  • · Replies 1 ·
Replies
1
Views
3K
Calculate IC equalizer frequencies and gain
  • · Replies 1 ·
Replies
1
Views
2K