How to predict the frequency of NMR spectrum

However, these calculations are computationally intensive and require specialized software. Alternatively, one could consult databases or publications for reference values. As for the specific molecule mentioned, trifluorophosphine, there may not be much information available, but a thorough literature search or consultation with experts in the field may yield some useful data.
  • #1
SqrachMasda
42
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
 
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  • #2
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.
 

Related to How to predict the frequency of NMR spectrum

1. How is the frequency of an NMR spectrum predicted?

The frequency of an NMR spectrum is predicted using a mathematical formula called the Larmor Equation. This equation takes into account the strength of the magnetic field, the gyromagnetic ratio of the nucleus being observed, and the applied pulse sequence.

2. What factors affect the frequency of an NMR spectrum?

The frequency of an NMR spectrum can be affected by the strength of the magnetic field, the type of nucleus being observed, and the chemical environment of the nucleus. Additionally, the applied pulse sequence and any external factors, such as temperature, can also impact the frequency.

3. Is there a way to calculate the frequency of an NMR spectrum without using the Larmor Equation?

While the Larmor Equation is the most commonly used method for predicting the frequency of an NMR spectrum, there are other methods that can be used, such as quantum mechanical calculations and empirical methods based on experimental data.

4. Can the frequency of an NMR spectrum be altered?

The frequency of an NMR spectrum can be altered by changing the strength of the magnetic field, adjusting the pulse sequence, or changing the chemical environment of the nucleus being observed. However, the frequency is ultimately determined by the physical properties of the nucleus itself, such as its gyromagnetic ratio.

5. How accurate is the predicted frequency of an NMR spectrum?

The accuracy of the predicted frequency of an NMR spectrum depends on several factors, such as the quality of the instrument used, the precision of the measurement, and the complexity of the molecule being studied. In general, the predicted frequency can be considered accurate within a few parts per million (ppm).

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