Description

The NMRazors, HNMRazor and CNMRazor, are small applications for simulating ¹H and ¹³C nuclear magnetic resonance (NMR) and describing the results. All variables can be customized, including radio frequency, temperature, and solvent. Therefore the NMRazors are perfect for in-class demonstrations as instructors can dynamically show how to interpret NMR spectra by modifying variables and structure fragments. They are also very useful study aids as students can use them to easily check their answers to homework assignments. The NMRazors are free for educational use.

The NMRazors will run on all operating systems with Java 1.4.2 or more recent installed, including Windows, Mac OSX and Linux. An active internet connection is required.

Note that we have discontinued development on these graphical user interfaces (GUI). We are currently incorporating the NMRazors into a future version of ChemDoodle as widgets to take full advantage of ChemDoodle's powerful graphical abilities and so that users may easily create documents containing simulated spectra. Regardless, these GUIs will remain available.

Overview

The following is a brief walkthrough of how to use the NMRazors. There are more features and options to choose, and we recommend that you search the menus and play with the interface to explore all the possibilities.

The application is very simple and is separated into two sections. The compound is drawn in the upper section, and the calculated spectrum is displayed in the lower. The button actions should be fairly clear, and you can hover over the buttons for a quick tool-tip.

The drawing tool is fairly basic, and bonds are restricted to certain angles, so some structures may require creative placement. However, fairly complex structures can be drawn and the NMRazors should easily handle any molecule encountered in an undergraduate organic chemistry course. After the structure has been drawn, click the Get Spectrum button and choose the experiment conditions.

The conditions are numerous, and all choices will affect the results. You may even draw your own solvent and see how the resulting spectrum will look. The NMRazors will calculate splittings for nuclei with spin 1. Many associated phenomena are accounted for (albeit some are done naively), including rapid exchange and anisotropic effects. Presaturation and decoupling are also implemented. For CNMRazor, you may also choose from a handful of pulse sequences. Press the OK button to calculate the spectrum.

You may manipulate the spectrum in several ways after it is displayed to focus on certain peaks of interest. By hovering over a nucleus or peak. the corresponding object will also be highlighted so the interpretation is clear. You may click on the highlighted nucleus or peak to learn more about the simulation.

Download

HNMRazor v1.3.3

	Windows md5: 3e08e69e67b5058c11fa312351d64d0c
	Mac OSX md5: c2e281b8de63d585fc2341a073c075d1
	Linux md5: 16f7acdce1dfffc7a36e027d6780281b
	Other md5: 76b88f63dccf5b791b5439cd6662bc15

CNMRazor v1.2.3

	Windows md5: 1425c2166d99305ccf96ad280872b3e9
	Mac OSX md5: 0d4cd058f811b9805e611ff65bdfbb78
	Linux md5: adb8c68288d47df8d80a40a2d62ee010
	Other md5: 7e68ed4cb24ded234561dd335d9dfe13

References

1. Beauchamp, P. S.; Marquez, R. A General Approach for Calculating Proton Chemical Shifts for Methyl, Methylene, and Methine Protons When There Are One or More Substituents within Three Carbons. J. Chem. Ed., 1997, 74(12), 1483-1485.
2. Friebolin, H. Basic One- and Two-Dimensional NMR Spectroscopy. 4th ed. Weinheim: WILEY-VCH Verlag GmbH & Co. KGaA, 2005.
3. Jackman, L. M. Sternhell, S. Applications of Nuclear Magnetic Resonance Spectroscopy in Organic Chemistry. 2nd ed. London: Pergamon Press Ltd, 1969.
4. Brown, D. W. A Short Set of ¹³C-NMR Correlation Tables . J. Chem. Ed., 1985, 62, 209-212.
5. Shoulders, B.; Welch, S. C. A Very Brief, Rapid, Simple, and Unified Method for Estimating Carbon-13 NMR Chemical Shifts. J. Chem. Ed., 1987, 64(11), 915-918.

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