Predicting molecular conformations in crystal structures

What is it about?

What geometry does a flexible molecule adopt when it crystallizes? This study investigates molecules whose geometry can be dramatically influenced by interactions with their neighbors when they pack in a crystal. By calculating all possible geometries (conformers) that a single molecule can adopt and comparing these to what is observed in their know crystal structures, we learn about the factors that determine a molecule's crystalline geometry.

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Why is it important?

We define rules for determining which of a molecule's conformational options will be adopted in its crystal structure. This is important in crystal engineering, to anticipate crystal packing and engineer crystals to exhibit targetted structures and properties. Two significant findings are that: a) molecules often do not adopt their lowest energy conformer in the solid state and b) we identify and quantify a preference for molecules to adopt extended conformations in the solid state.