GAMESS and MOPAC allow changing the solvent model for NMR and IR predictions.Chem3D's computational chemistry packages (GAMESS and MOPAC) include NMR spectrum predictions.ChemDraw's proton NMR allows changing the field strength from a default of 300 MHz.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.ĬhemDraw and Chem3D include more sophisticated NMR predictions, as well. 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. A detailed article demonstrates multiple methods for NMR and IR predictions. If you are interested in NMR predictions, ChemDraw and Chem3D handle more sophisticated analysis as well. Accuracy of prediction is indicated as good/medium/rough.Numeric protocol produced in ready-to-print format.Spectrum is linked to molecule by hovering over one atom or one peak.Molecule is redrawn with shifts indicated on each proton or carbon.Proton NMR shows split patterns as well as predicted shifts.Proton NMR prediction and 13-C NMR prediction.View this Feature Clip to learn how ChemDraw can do the following: NMR predictions in ChemDraw and Chem3D for basic and advanced usersĬhemDraw and Chem3D predict 1-H NMR and 13-C NMR spectra using several different methods and parameters.ĬhemDraw can predict NMR spectra.
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