Can macrocyclic phosphonate molecules inhibit barium sulfate crystallization?
Macrocyclic compounds such as DOTP (1,4,7,10-tetraazacyclododecanetetrakis(methylenephosphonic acid)) and NOTP (1,4,7,-triazacyclononanetri(methylenephosphonic acid)) are found to inhibit precipitation of barium sulfate just as potently as their non-cyclic counterparts depending on the ionisation st...
| Main Authors: | , , , |
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| Format: | Journal Article |
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The Royal Society of Chemistry
2019
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| Online Access: | http://hdl.handle.net/20.500.11937/73690 |
| _version_ | 1848763072623149056 |
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| author | Radomirovic, T. Ogden, Mark Rohl, Andrew Jones, Franca |
| author_facet | Radomirovic, T. Ogden, Mark Rohl, Andrew Jones, Franca |
| author_sort | Radomirovic, T. |
| building | Curtin Institutional Repository |
| collection | Online Access |
| description | Macrocyclic compounds such as DOTP (1,4,7,10-tetraazacyclododecanetetrakis(methylenephosphonic acid)) and NOTP (1,4,7,-triazacyclononanetri(methylenephosphonic acid)) are found to inhibit precipitation of barium sulfate just as potently as their non-cyclic counterparts depending on the ionisation state of the molecule. Morphologically, DOTP has a more significant influence on the shape of barium sulfate particles formed than NOTP while turbidity results show that NOTP does not significantly affect the induction time observed, unlike DOTP, which does impact the induction time at higher concentrations. Overall, the inhibition of these macrocyclic compounds can be explained by the number of de-protonated phosphonate groups and is not significantly impacted by the presence of the ring. The presence of calcium ions during barium sulfate crystallization lowers the degree of inhibition for both NOTP and DOTP. Molecular modelling showed that an uncomplexed DOTP molecule could lattice match to the barium sulfate lattice but had fewer Ba?Ophos interactions than the equivalent non-macrocyclic molecule. The comparison of uncomplexed with complexed DOTP shows that the final configuration is similar for these two situations, thus in this case it is not the Ba?Ophos interactions but the overall replacement energy that is important. |
| first_indexed | 2025-11-14T10:57:39Z |
| format | Journal Article |
| id | curtin-20.500.11937-73690 |
| institution | Curtin University Malaysia |
| institution_category | Local University |
| last_indexed | 2025-11-14T10:57:39Z |
| publishDate | 2019 |
| publisher | The Royal Society of Chemistry |
| recordtype | eprints |
| repository_type | Digital Repository |
| spelling | curtin-20.500.11937-736902019-05-01T05:33:21Z Can macrocyclic phosphonate molecules inhibit barium sulfate crystallization? Radomirovic, T. Ogden, Mark Rohl, Andrew Jones, Franca Macrocyclic compounds such as DOTP (1,4,7,10-tetraazacyclododecanetetrakis(methylenephosphonic acid)) and NOTP (1,4,7,-triazacyclononanetri(methylenephosphonic acid)) are found to inhibit precipitation of barium sulfate just as potently as their non-cyclic counterparts depending on the ionisation state of the molecule. Morphologically, DOTP has a more significant influence on the shape of barium sulfate particles formed than NOTP while turbidity results show that NOTP does not significantly affect the induction time observed, unlike DOTP, which does impact the induction time at higher concentrations. Overall, the inhibition of these macrocyclic compounds can be explained by the number of de-protonated phosphonate groups and is not significantly impacted by the presence of the ring. The presence of calcium ions during barium sulfate crystallization lowers the degree of inhibition for both NOTP and DOTP. Molecular modelling showed that an uncomplexed DOTP molecule could lattice match to the barium sulfate lattice but had fewer Ba?Ophos interactions than the equivalent non-macrocyclic molecule. The comparison of uncomplexed with complexed DOTP shows that the final configuration is similar for these two situations, thus in this case it is not the Ba?Ophos interactions but the overall replacement energy that is important. 2019 Journal Article http://hdl.handle.net/20.500.11937/73690 10.1039/c8ce01869c http://creativecommons.org/licenses/by/3.0/ The Royal Society of Chemistry fulltext |
| spellingShingle | Radomirovic, T. Ogden, Mark Rohl, Andrew Jones, Franca Can macrocyclic phosphonate molecules inhibit barium sulfate crystallization? |
| title | Can macrocyclic phosphonate molecules inhibit barium sulfate crystallization? |
| title_full | Can macrocyclic phosphonate molecules inhibit barium sulfate crystallization? |
| title_fullStr | Can macrocyclic phosphonate molecules inhibit barium sulfate crystallization? |
| title_full_unstemmed | Can macrocyclic phosphonate molecules inhibit barium sulfate crystallization? |
| title_short | Can macrocyclic phosphonate molecules inhibit barium sulfate crystallization? |
| title_sort | can macrocyclic phosphonate molecules inhibit barium sulfate crystallization? |
| url | http://hdl.handle.net/20.500.11937/73690 |