We use Chemdraw for the prediction of NMR of those compounds. Is there any software which could predict Powder XRD pattern of that molecule which has not been synthesized yet but we want to know that how its PXRD pattern would be?
There is a reflect code in Material Studio software, once you input a crystal structure, you can get a PXRD in one minute.
Distinct from NMR (characterization for a single molecule), PXRD pattern is a signature for a crystal system, not a specific type of molecule. In other words, even for the same molecule, the PXRD pattern could be entirely different if they pack in different ways. Therefore, in order to predict the PXRD pattern of a specific compound, you need to know BOTH the molecular structure (unit cell content) AND the packing patterns (crystal lattices).
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