Work

Which conformations make stable crystal structures? Mapping crystalline molecular geometries to the conformational energy landscape

Year: 2014

Type: article

Abstract: Flexible organic molecules often do not adopt their lowest energy conformer in crystal structures. We find that there is a preference for molecules to crystallise with high surface area conformers.

Source: Chemical Science

DOI: 10.1039/c4sc01132e

Authors: Hugh P. G. Thompson, Graeme M. Day

Institutions: University of Cambridge, University of Southampton

Language: English

Topic: Crystallography and molecular interactions

Subfield: Physical and Theoretical Chemistry

Field: Chemistry

Domain: Physical Sciences

Open Access status: hybrid

Funders: Royal Society, Engineering and Physical Sciences Research Council, FP7 Ideas: European Research Council

Awards: MATERIALS CHEMISTRY HIGH END COMPUTING CONSORTIUM, G1785385585, G1841858939, Accelerated design and discovery of novel molecular materials via global lattice energy minimisation

OpenAlex ID: W2128326201

FWCI: 8.33

Cites: 36

Cited by: 203

Related to: 10