ChemDraw and Chem3D predict 1-H NMR and 13-C NMR spectra using several different methods and parameters.
ChemDraw can predict NMR spectra. View this Feature Clip to learn how ChemDraw can do the following:
- Proton NMR prediction and 13-C NMR prediction.
- Proton NMR shows split patterns as well as predicted shifts.
- Molecule is redrawn with shifts indicated on each proton or carbon.
- Spectrum is linked to molecule by hovering over one atom or one peak.
- Numeric protocol produced in ready-to-print format.
- Accuracy of prediction is indicated as good/medium/rough.
If you are interested in NMR predictions, ChemDraw and Chem3D handle more sophisticated analysis as well. A detailed article demonstrates multiple methods for NMR and IR predictions. For example, for the dimethyl-norbornene molecule below, ChemDraw's NMR prediction considers the two methyl groups (indicated by the 20-hydrogen and the 21-hydrogen) to be chemically equivalent, but in fact, one methyl group experiences a different NMR shift due to the proximity of the norbornene's double bond. Using the GAMESS computational chemistry package in Chem3D, the three-dimensional structure of the norbornene is energy-minimized, and an NMR prediction then correctly differentiates between the two methyl groups.
ChemDraw and Chem3D include more sophisticated NMR predictions, as well.
- ChemDraw's proton NMR allows changing the field strength from a default of 300 MHz.
- Chem3D's computational chemistry packages (GAMESS and MOPAC) include NMR spectrum predictions.
- GAMESS and MOPAC allow changing the solvent model for NMR and IR predictions.
- Schroedinger Jaguar, as well as GAMESS and MOPAC, also predict IR spectra.
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