P-31 NMR shift calculator

Using this calculator you can predict the chemical shift (ppm) value for around 14000 primary [PH₂R], secondary [PHR₂] and tertiary [PR₃] phosphines (phosphanes). A range of possible substituents are provided for; these include hydrocarbon fragments, such as methyl, ethyl, phenyl, vinyl etc as well as a number of fluorinated organic groups (CF₃, C₂F₅ etc and fluorous chains, or ponytails). A full list of available group can be found in the selection boxes below.

If you wish to have new groups added to the list then please drop me an email, my address is given on the contacts page.