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Ab initio random structure searching of organic molecular solids: assessment and validation against experimental data

Zilka, Miri, Dudenko, Dmytro V, Hughes, Colan, Williams, Philip, Sturniolo, Simone, Franks, W. Trent, Pickard, Chris J., Yates, Jonathan R., Harris, Kenneth ORCID: and Brown, Steven P. 2017. Ab initio random structure searching of organic molecular solids: assessment and validation against experimental data. Physical Chemistry Chemical Physics 19 (38) , pp. 25949-25960. 10.1039/C7CP04186A

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This paper explores the capability of using the DFT-D ab-initio random structure searching (AIRSS) method to generate crystal structures of organic molecular materials, focusing on a system (m-aminobenzoic acid; m-ABA) that is known from experimental studies to exhibit abundant polymorphism. Within the structural constraints selected for the AIRSS calculations (specifically, centrosymmetric structures with Z = 4 for zwitterionic m-ABA molecules), the method is shown to successfully generate the two known polymorphs of m-ABA (form III and form IV) that have these structural features. We highlight various issues that are encountered in comparing crystal structures generated by AIRSS to experimental powder X-ray diffraction (XRD) data and solid-state magic-angle spinning (MAS) NMR data, demonstrating successful fitting for some of the lowest energy structures from the AIRSS calculations against experimental low-temperature powder XRD data for known polymorphs of m-ABA, and showing that comparison of computed and experimental solid-state NMR parameters allows different hydrogen-bonding motifs to be discriminated.

Item Type: Article
Date Type: Published Online
Status: Published
Schools: Advanced Research Computing @ Cardiff (ARCCA)
Publisher: Royal Society of Chemistry
ISSN: 1463-9076
Funders: EPSRC
Date of First Compliant Deposit: 7 November 2017
Date of Acceptance: 30 August 2017
Last Modified: 04 May 2023 05:40

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