Universidad de Granada
Facultad de Ciencias

Abstract: (Chemical Abstract 2008, : )

Here, we present a free web-accessible application, developed in the JAVA programming language for the calculation of vicinal coupling constant (3JH,H) of organic molecules with the H-Csp3-Csp3-H fragment. This JAVA applet is oriented to assist chemists in structural and conformational analyses, allowing the user to calculate the averaged 3JH,H values among conformers, according to its Boltzmanns populations. Thus, the CAL3JHH program uses the Haasnoot-Leeuw-Altona equation, and, by reading the molecule geometry from a protein data bank (PDB) file format or from multiple pdb files, automatically detects all the coupled hydrogens, evaluating the data needed for this equation. Moreover, a "Graphical viewer" menu allows the display of the results on the 3D molecule structure, as well as the plotting of the Newmann projection for the couplings.

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