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    • NMR predictions in ChemDraw and Chem3D for basic and advanced users

    • Presenter: Jesse Gordon , Company: PerkinElmer Informatics
    • Duration: 3 min
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  • 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.

    ChemNMR displays the estimated shift for each hydrogen.

    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.

    GAMESS NMR differentiates between the two methyl groups in norbornene

    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.

    Norbornene IR spectrum prediction via Chem3D GAMESS

    Click on the following to explore more about NMR and ChemDraw:

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      • NMR Spectrums at 60, 300, and 900 MHz : zip file

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