Tough crystal nut cracked: Correct prediction of all three known crystal structures of a sulfonimide
(PhysOrg.com) -- It's not just the type of molecules a material is made of, the way in which they are arranged in space is important too. For many organic molecules, multiple crystal structures are known, and their physical properties can differ significantly. For example, a drug can be effective in one crystalline form but much less effective in another because it doesn't dissolve fast enough. Unfortunately, it has not been possible until recently to reliably predict crystal structures by using computer simulations. Frank Leusen and his co-workers at the University of Bradford (UK) are making significant progress on this front. As the scientists report in the journal Angewandte Chemie, they successfully used a quantum mechanical approach to predict the three known crystal structures of a sulfonamide.