Difference Hirshfeld fingerprint plots: A tool for studying polymorphs
A new tool has been developed to help elucidate the differences in packing between different polymorphs, especially when the differences of interest are small. The technique builds upon the Hirshfeld fingerprint plot pioneered by Spackman and co-workers by subtracting the value at every point in a f...
| Main Authors: | , , , , , , , , |
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| Format: | Journal Article |
| Published: |
The Royal Society of Chemistry
2017
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| Online Access: | http://purl.org/au-research/grants/arc/DP140101776 http://hdl.handle.net/20.500.11937/53981 |
| _version_ | 1848759274107305984 |
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| author | Carter, Damien Raiteri, Paolo Barnard, K. Gielink, R. Mocerino, Mauro Skelton, B. Vaughan, J. Ogden, Mark Rohl, Andrew |
| author_facet | Carter, Damien Raiteri, Paolo Barnard, K. Gielink, R. Mocerino, Mauro Skelton, B. Vaughan, J. Ogden, Mark Rohl, Andrew |
| author_sort | Carter, Damien |
| building | Curtin Institutional Repository |
| collection | Online Access |
| description | A new tool has been developed to help elucidate the differences in packing between different polymorphs, especially when the differences of interest are small. The technique builds upon the Hirshfeld fingerprint plot pioneered by Spackman and co-workers by subtracting the value at every point in a fingerprint plot from the value at every point in another. This is found to reveal differences that are not readily apparent to the eye. By summing the absolute values of these differences, a quantitative measure of the difference between two fingerprint plots can be obtained. The technique was applied to Ni and Cu trans-bis(2-hydroxy-5-methylphenonethanoneoximato) complexes determined at two temperatures, with the Ni complex displaying temperature-dependent polymorphism. Difference Hirshfeld fingerprint plots were also generated for calculated structures from DFT simulations that were performed on the experimental structures. These demonstrated that the simulations reproduced the fine detail of the packing. |
| first_indexed | 2025-11-14T09:57:16Z |
| format | Journal Article |
| id | curtin-20.500.11937-53981 |
| institution | Curtin University Malaysia |
| institution_category | Local University |
| last_indexed | 2025-11-14T09:57:16Z |
| publishDate | 2017 |
| publisher | The Royal Society of Chemistry |
| recordtype | eprints |
| repository_type | Digital Repository |
| spelling | curtin-20.500.11937-539812022-10-12T03:00:56Z Difference Hirshfeld fingerprint plots: A tool for studying polymorphs Carter, Damien Raiteri, Paolo Barnard, K. Gielink, R. Mocerino, Mauro Skelton, B. Vaughan, J. Ogden, Mark Rohl, Andrew A new tool has been developed to help elucidate the differences in packing between different polymorphs, especially when the differences of interest are small. The technique builds upon the Hirshfeld fingerprint plot pioneered by Spackman and co-workers by subtracting the value at every point in a fingerprint plot from the value at every point in another. This is found to reveal differences that are not readily apparent to the eye. By summing the absolute values of these differences, a quantitative measure of the difference between two fingerprint plots can be obtained. The technique was applied to Ni and Cu trans-bis(2-hydroxy-5-methylphenonethanoneoximato) complexes determined at two temperatures, with the Ni complex displaying temperature-dependent polymorphism. Difference Hirshfeld fingerprint plots were also generated for calculated structures from DFT simulations that were performed on the experimental structures. These demonstrated that the simulations reproduced the fine detail of the packing. 2017 Journal Article http://hdl.handle.net/20.500.11937/53981 10.1039/c6ce02535h http://purl.org/au-research/grants/arc/DP140101776 http://purl.org/au-research/grants/arc/FT130100463 The Royal Society of Chemistry fulltext |
| spellingShingle | Carter, Damien Raiteri, Paolo Barnard, K. Gielink, R. Mocerino, Mauro Skelton, B. Vaughan, J. Ogden, Mark Rohl, Andrew Difference Hirshfeld fingerprint plots: A tool for studying polymorphs |
| title | Difference Hirshfeld fingerprint plots: A tool for studying polymorphs |
| title_full | Difference Hirshfeld fingerprint plots: A tool for studying polymorphs |
| title_fullStr | Difference Hirshfeld fingerprint plots: A tool for studying polymorphs |
| title_full_unstemmed | Difference Hirshfeld fingerprint plots: A tool for studying polymorphs |
| title_short | Difference Hirshfeld fingerprint plots: A tool for studying polymorphs |
| title_sort | difference hirshfeld fingerprint plots: a tool for studying polymorphs |
| url | http://purl.org/au-research/grants/arc/DP140101776 http://purl.org/au-research/grants/arc/DP140101776 http://hdl.handle.net/20.500.11937/53981 |