![]() You can add several systems just by clicking on the ‘Add System’ button. ![]() A new system will be a fragment of the molecule that can be simulated separately since its protons do not interact with the rest. In other words, a set of nuclei that are related through their coupling constants. Once you have added a new system, you can change the population of the system by using the ‘Population’ edit box.Īs an example, consider the case of a small molecule, ethyl acrylate CH2CHCOOC2H5Īs you can see, a standard simulation of the 1H-NMR spectrum of this molecule would require eight frequencies to be introduced, one for each proton. However, even a brief study of this spin system suggests us a more elegant solution Why not treat this spin system as two ‘subsystems’? Moreover, you should introduce nine coupling constants as well. One ‘subsystem’, corresponding to the ethyl group, is composed of five protons with only two distinctive frequencies labeled a (the methyl group) and b (the methylene group), and only one coupling constant, Jab. Other ‘subsystem’ is composed of the three remaining protons (those of the vinyl group), with three frequencies, c, d and e, and three coupling constants, Jcd, Jce and Jde. COUPLING CONSTANTS MESTRENOVA SIMULATOR.
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