Ab initio determination of the crystalline benzene lattice energy to sub-kilojoule/mole accuracy

Abstract

Working out how to pack benzene in silico Many organic compounds crystallize in several different energetically similar packing arrangements, or polymorphs. This complicates processes such as drug formulation that rely on reproducible crystallization. Yang et al. have now achieved the long-standing goal of calculating a crystal packing arrangement from first principles to an accuracy that can distinguish polymorphs (see the Perspective by Price). They used benzene as a prototypical test case and applied quantum chemical methods that improve estimates of multibody interactions. The results bode well for future applications of theory to optimization of crystallization protocols. Science , this issue p. 640 ; see also p. 619