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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) Ab-initio random structure searching of organic molecular solids : assessment and validation against experimental data. Physical Chemistry Chemical Physics, 19 (38). 25949-25960 . doi:10.1039/C7CP04186A ISSN 1463-9076.
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Official URL: https://doi.org/10.1039/C7CP04186A
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: | Journal Article | ||||||||||||
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Subjects: | Q Science > QD Chemistry | ||||||||||||
Divisions: | Faculty of Science, Engineering and Medicine > Science > Physics | ||||||||||||
Library of Congress Subject Headings (LCSH): | Organic compounds -- Properties -- Testing , Benzoic acid | ||||||||||||
Journal or Publication Title: | Physical Chemistry Chemical Physics | ||||||||||||
Publisher: | Royal Society of Chemistry | ||||||||||||
ISSN: | 1463-9076 | ||||||||||||
Official Date: | 14 October 2017 | ||||||||||||
Dates: |
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Volume: | 19 | ||||||||||||
Number: | 38 | ||||||||||||
Page Range: | 25949-25960 | ||||||||||||
DOI: | 10.1039/C7CP04186A | ||||||||||||
Status: | Peer Reviewed | ||||||||||||
Publication Status: | Published | ||||||||||||
Access rights to Published version: | Open Access (Creative Commons) | ||||||||||||
Date of first compliant deposit: | 8 September 2017 | ||||||||||||
Date of first compliant Open Access: | 15 March 2018 | ||||||||||||
RIOXX Funder/Project Grant: |
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