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Control and Prediction of the Organic Solid State


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3-oxauracil had no known crystal structure at the outset of the study. Tom Lewis studied this molecule as art of a series of uracil predictions. As no experimental details were available, the ab initio optimised gas phase structure (see below) was used in the search

can we make a movie of the ab initio structure to put here?

From Tomís experience in this area, the planar conformation was also used in the search. It may seem that there is so little difference between the two conformations that no difference would be seen in the results from the searches using the different conformations. However, a minor change to the molecule can give a significant change in the environment around it. Changes in the hydrogen bonding environment can have a vast effect on the energy of the hypothetical structure

Generate an energy/density plot for 3-oxauracil with the shape denoting the crystal packing type and the colour the starting conformation. Comment on the conformation and energy gap in this search.

In parallel with Tomís work, Lucie Deprez, a sandwich student at GSK, carried out an experimental screen on this compound with a number of other uracil molecules. She found one anhydrous form, which is equivalent to the global minimum found in Tomís search. Talk about any difference in conformation between this structure and those Tome used.

Get pictures of the global lattice minimum structure and the experimental structure.

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