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DP4 calculation
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How do I calculate DP4?
DP4 is a parameter which helps to assign structure and stereochemistry by comparing experimental and calculated NMR spectra. DP4 requires experimental shifts for the compound to be assigned and calculated shifts for all of the possible structures. If you have two spectra to assign to two possible structures we recommend using the CP3 parameter instead.
The calculation of DP4 is a four step process:
- Choose database version and distribution (optional - you can leave this as the default)
- Enter data
- Check the assignment of the resonances (optional - the program will try to do this for you)
- Calculate DP4
The program calculates which calculated spectrum is most likely to correspond to the experimental spectrum
and gives a measure of its confidence in its conclusion.
Assigning Stereochemistry to Single Diastereoisomers by GIAO NMR Calculation: The DP4 Probability
S. G. Smith and J. M. Goodman J. Am. Chem. Soc. 2010, Accepted
DOI: 10.1021/ja105035r
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