Parametrised functional groups
Professor Abraham has been parametrising functional groups in CHARGE for over 20 years. The process for parametrising is:
- Each functional group is identified and treated separately
- A range of compounds with fixed geometry is selected
- 3-D structures are retrieved using ab initio or MM calculations
- The 1H NMR data is retrieved and assigned
- The relevant parameters are varied to reproduce the experimental data
The following groups have been parametrised
and should give accurate predictions.
- Nitro compounds
- Heteroaromatics(inc 5 and 6 membered rings)
- Unsaturated ketones
Non parametrised groups
The following groups have not yet been parametrised and predictions cannot be relied upon at all.
NMRPredict will give a warning when any such groups are contained in a query molecule by marking the predicted atom in red.
- 4 membered heterocyclic rings
- Azo compounds
- Silicon compounds
- Phosphorus compounds
- Charged compounds (salts, amino acids)