Dr's Schiffmann, Cora and Slater, in collaboration with partners at the University of Liverpool and Cambridge, report in Nature.

4 July 2011

Chiral crystal

Drs Schiffmann, Cora and Slater, in collaboration with partners at the University of Liverpool and Cambridge, report in Nature how structures of the emerging class of nanoporous cage materials can predicted using computer simulation techniques.

Cage solids consist of discrete molecular cages which can potentially packin a myriad of ways, to form solids with potential for energy storage, catalysis and separation. In the above article, several new materials are reported including a novel homochiral cage solid and a quasi-racemic material consisting of a lattice with two distinct chiral motifs. The latter structure is particularly remarkable in that it was formed by dissolving a racemic solid consisting of R and S forms of a material known as cage 1, with another homochiral solid known as 3R.

Spontaneous chiral recognition occurs between the 1S and 3R cages leading to the formation of the quasi-racemic solid.  Using a sophisticated atom-atom potential approach coupled to high-level density functional theory calculations, the unique crystal structure adopted by these solids was correctly identified. The latter development opens up the field to targeted design of new materials through ab-initio mapping of structure-property relationships.