The molecular mechanisms of plasticity in crystal forms of theophylline
Plastic and elastic behaviors of organic crystals have profound influence on the processability of pharmaceutical substances. Analogous to metals, the identifications of molecular slip planes in organic crystals are regarded as a strategy for harnessing plasticity. In this work, we experimentally ch...
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| المؤلف الرئيسي: | |
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| مؤلفون آخرون: | , , , , , , |
| منشور في: |
2023
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| الموضوعات: | |
| الوصول للمادة أونلاين: | https://depot.sorbonne.ae/handle/20.500.12458/1622 |
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| _version_ | 1857415063527227392 |
|---|---|
| author | Liu, Hongji |
| author2 | Chan, H.C. Stephen Zhang, Li Lu, Yang Li, Jiaquan Li, Jianting Li, Liang Zhou, Zhengzheng |
| author2_role | author author author author author author author |
| author_facet | Liu, Hongji Chan, H.C. Stephen Zhang, Li Lu, Yang Li, Jiaquan Li, Jianting Li, Liang Zhou, Zhengzheng |
| author_role | author |
| dc.creator.none.fl_str_mv | Liu, Hongji Chan, H.C. Stephen Zhang, Li Lu, Yang Li, Jiaquan Li, Jianting Li, Liang Zhou, Zhengzheng |
| dc.date.none.fl_str_mv | 2023 2024-06-24T11:56:43Z 2024-06-24T11:56:43Z |
| dc.identifier.none.fl_str_mv | 1001-8417 https://depot.sorbonne.ae/handle/20.500.12458/1622 10.1016/j.cclet.2022.108057 |
| dc.language.none.fl_str_mv | en |
| dc.relation.none.fl_str_mv | Chinese Chemical Letters |
| dc.subject.none.fl_str_mv | Theophylline Elasticity Plastic crystal Density functional theory Mechanochemistry |
| dc.title.none.fl_str_mv | The molecular mechanisms of plasticity in crystal forms of theophylline |
| dc.type.none.fl_str_mv | Controlled Vocabulary for Resource Type Genres::text::periodical::journal::contribution to journal::journal article |
| description | Plastic and elastic behaviors of organic crystals have profound influence on the processability of pharmaceutical substances. Analogous to metals, the identifications of molecular slip planes in organic crystals are regarded as a strategy for harnessing plasticity. In this work, we experimentally characterized the form II anhydrous theophylline (THPa) and its monohydrate (THPm) for their distinct plastic and elastic behaviors. Extensive DFT calculations were performed to model the effects of increasing lattice strains on molecular packing. We discovered that the energy barrier associated with the strain-induced molecular rearrangement would link to the plasticity of THPa, and possibly other simple aromatic compounds. Meanwhile, water molecules in THPm disrupt the stacking architecture from THPm and effectively undermine the general mechanism for plasticity. Hydrate formation would therefore be an alternative strategy to engineer the mechanical property of organic crystalline materials. |
| id | sorbonner_49c0f16e1062ccc7e0a8bf3b4d477b91 |
| identifier_str_mv | 1001-8417 10.1016/j.cclet.2022.108057 |
| language_invalid_str_mv | en |
| network_acronym_str | sorbonner |
| network_name_str | Sorbonne University Abu Dhabi repository |
| oai_identifier_str | oai:depot.sorbonne.ae:20.500.12458/1622 |
| publishDate | 2023 |
| repository.mail.fl_str_mv | |
| repository.name.fl_str_mv | |
| repository_id_str | |
| spelling | The molecular mechanisms of plasticity in crystal forms of theophyllineLiu, HongjiChan, H.C. StephenZhang, LiLu, YangLi, JiaquanLi, JiantingLi, LiangZhou, ZhengzhengTheophyllineElasticityPlastic crystalDensity functional theoryMechanochemistryPlastic and elastic behaviors of organic crystals have profound influence on the processability of pharmaceutical substances. Analogous to metals, the identifications of molecular slip planes in organic crystals are regarded as a strategy for harnessing plasticity. In this work, we experimentally characterized the form II anhydrous theophylline (THPa) and its monohydrate (THPm) for their distinct plastic and elastic behaviors. Extensive DFT calculations were performed to model the effects of increasing lattice strains on molecular packing. We discovered that the energy barrier associated with the strain-induced molecular rearrangement would link to the plasticity of THPa, and possibly other simple aromatic compounds. Meanwhile, water molecules in THPm disrupt the stacking architecture from THPm and effectively undermine the general mechanism for plasticity. Hydrate formation would therefore be an alternative strategy to engineer the mechanical property of organic crystalline materials.2024-06-24T11:56:43Z2024-06-24T11:56:43Z2023Controlled Vocabulary for Resource Type Genres::text::periodical::journal::contribution to journal::journal article1001-8417https://depot.sorbonne.ae/handle/20.500.12458/162210.1016/j.cclet.2022.108057enChinese Chemical Lettersoai:depot.sorbonne.ae:20.500.12458/16222024-06-24T11:56:43Z |
| spellingShingle | The molecular mechanisms of plasticity in crystal forms of theophylline Liu, Hongji Theophylline Elasticity Plastic crystal Density functional theory Mechanochemistry |
| title | The molecular mechanisms of plasticity in crystal forms of theophylline |
| title_full | The molecular mechanisms of plasticity in crystal forms of theophylline |
| title_fullStr | The molecular mechanisms of plasticity in crystal forms of theophylline |
| title_full_unstemmed | The molecular mechanisms of plasticity in crystal forms of theophylline |
| title_short | The molecular mechanisms of plasticity in crystal forms of theophylline |
| title_sort | The molecular mechanisms of plasticity in crystal forms of theophylline |
| topic | Theophylline Elasticity Plastic crystal Density functional theory Mechanochemistry |
| url | https://depot.sorbonne.ae/handle/20.500.12458/1622 |