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CHEM DRAW UMICH SOFTWARE

Next, go to the Structure menu and select "Predict 1H-NMR Shifts" or "Predict 13C-NMR Shifts." ChemNMR redraws the molecule with the estimated shifts and displays the information and line spectrum in a new window.įigure 1: Selecting an NMR prediction in ChemDraw To view 1H-NMR and 13C-NMR predictions, select the target chemical structure. At the end of this article are links to webinars and other articles about each of the computational chemistry packages that Chem3D interfaces with.ĬhemDraw's ChemNMR package is fully integrated with ChemDraw - a user draws a molecule and the NMR spectra can be viewed with one click. Other computational chemistry packages, such as MOPAC, can be integrated into Chem3D (several others are also included) - if others develop NMR or IR spectra predictions, PerkinElmer will include them in future versions of this article. One such computational chemistry package, GAMESS, is integrated into Chem3D and included in its purchase price. Some computational chemistry packages include NMR predictions and some include IR predictions as part of their computational software.

CHEM DRAW UMICH SOFTWARE

PerkinElmer's Chem3D software is written with integration to computational chemistry packages in mind. GAMESS: NMR and IR prediction in Chem3D.

ChemNMR: 1H-NMR and 13C-NMR prediction in ChemDraw.

This article is organized into the following topics: 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 will discuss the key features and methods for NMR and IR prediction. NMR and IR spectra predictions in ChemDraw and Chem3DĬhemDraw and Chem3D have several tools for predicting NMR and IR spectraĬhemDraw and Chem3D have several tools for predicting NMR (Nuclear Magnetic Resonance) spectra and IR (Infrared) spectra.