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    • NMR and IR spectra predictions in ChemDraw and Chem3D

    • ChemDraw and Chem3D have several tools for predicting NMR and IR spectra
    • Author: Jesse Gordon , Company: PerkinElmer Informatics
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  • ChemDraw and Chem3D have several tools for predicting NMR (Nuclear Magnetic Resonance) spectra and IR (Infrared) spectra . This article will discuss the key features and methods for NMR and IR prediction. This article has an associated webinar that provides examples and has downloads of the molecules used, allowing a user to personally try out the NMR and IR predictions.

    This article is organized into the following topics:

    PerkinElmer's Chem3D software is written with integration to computational chemistry packages in mind. Some computational chemistry packages include NMR predictions and some include IR predictions as part of their computational software. One such computational chemistry package, GAMESS, is integrated into Chem3D and included in its purchase price. Other computational chemistry packages, such as MOPAC, .....

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