Note that equations like Altona can implement different sets of empirical parameters. The user will be able to deselect this default by using the corresponding check box in the green rectangle in the picture above. Please keep in mind that Mspin will average by default the 3J coupling constants of hydrogens attached to methyl groups by assuming a static model. It is possible to export the result to Excel by just right clicking on the table. Clicking on the cells of the table will highlight the corresponding atoms on the screen. In addition, the 3J value will be displayed on screen (orange rectangle in the picture below) and can be shown in a table by clicking on the 'Result' button (green rectangle in the picture below):Īlternatively, all possible 3J values of the current molecule can be obtained by clicking on the 'Get All' button.
This will display the current dihedral angle and the 3J value on the LCD-boxes (red rectangle in the picture below). The user will be able to obtain the 3J value for a pair of coupled hydrogens just by clicking on two vicinal hydrogens.
Just load the molecular structure into Mspin by clicking on the 'Open Molecule' button (green square in the picture below) and select Altona equation (red square in the picture below).
This tutorial will show you how to apply the JCoupling module to the fluoroethanol.
