High Throughput Profiling of Molecular Shapes in Crystals.

ABSTRACT: Molecular shape is important in both crystallisation and supramolecular assembly, yet its role is not completely understood. We present a computationally efficient scheme to describe and classify the molecular shapes in crystals. The method involves rotation invariant description of Hirshfeld surfaces in terms of of spherical harmonic functions. Hirshfeld surfaces represent the boundaries of a molecule in the crystalline environment, and are widely used to visualise and interpret crystalline interactions. The spherical harmonic description of molecular shapes are compared and classified by means of principal component analysis and cluster analysis. When applied to a series of metals, the method results in a clear classification based on their lattice type. When applied to around 300 crysta

SUBMITTER: Spackman PR 

PROVIDER: S-EPMC4764928 | biostudies-literature | 2016 Feb

REPOSITORIES: biostudies-literature