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Data for Ab-Initio random structure searching of organic molecular solids: assessment and validation against experimental data
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Zilka, Miri, Dudenko, Dmytro V., Hughes, Colan E., Williams, P. Andrew, Sturniolo, Simone, Franks, W. Trent, Pickard, Chris J., Yates, Jonathan R., Harris, Kenneth D. M. and Brown, Steven P. (2017) Data for Ab-Initio random structure searching of organic molecular solids: assessment and validation against experimental data. [Dataset]
Archive (ZIP) (Experimental data (relating for Figs 2, 3, 5) and computational files)
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Official URL: https://wrap.warwick.ac.uk/91884/
Abstract
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: | Dataset | ||||||||||||
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Subjects: | Q Science > QD Chemistry | ||||||||||||
Divisions: | Faculty of Science, Engineering and Medicine > Science > Physics | ||||||||||||
Type of Data: | Experimental data | ||||||||||||
Library of Congress Subject Headings (LCSH): | Organic compounds -- Properties -- Testing, Benzoic acid | ||||||||||||
Publisher: | University of Warwick, Department of Physics | ||||||||||||
Official Date: | 4 September 2017 | ||||||||||||
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Status: | Not Peer Reviewed | ||||||||||||
Copyright Holders: | University of Warwick | ||||||||||||
Description: | Experimental data as reported in PCCP 2017 (relating to Figures 2, 3, 5) and computational files |
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