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   CP3 calculation: step 1

Entering the data

CP3 requires pairs of experimental and calculated data. It can work with either 13C data or 1H data, but the best results are produced when both carbon and proton data are available.

The experimental and computational data should be typed into the boxes at the top of the applet, with peaks separated by commas. All information is brackets is ignored, so experimental data may be cut and pasted from experimental data in a paper or thesis.

The order of the peaks is not important. The program will automatically sort them into descending order for its analysis.

Once the data has been entered, either:

  • Make sure that the calculated peaks correspond to the right experimental peaks: step 2
  • Calculate CP3, trusting that the computer has made the right assignment: step 3

Assigning the Stereochemistry of Pairs of Diastereoisomers Using GIAO NMR Shift Calculation
S. G. Smith and J. M. Goodman J. Org. Chem. 2009, asap
DOI: 10.1021/jo900408d

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department of chemistry University of Cambridge