Preprint of "BEST-CSP benchmark study of polymorphs I and II of sulfamerazine and the perils of polytype polymorphs"
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| Formato: | Recurso digital |
| Lenguaje: | inglés |
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2025
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| _version_ | 1866901672692809728 |
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| author | Červinka, Ctirad Bouzek, Karel Paušová, Šárka |
| author_facet | Červinka, Ctirad Bouzek, Karel Paušová, Šárka |
| contents | We report the outcome of an interdisciplinary investigation by the BEST-CSP network of the kinetically favoured form I and the low temperature stable form II of the drug sulfamerazine (SMZ). A new structure determination of form II at 150 K is presented, allowing a better comparison with form I (SLFNMA04). Attempts to find the solvent-mediated transition temperature were complicated by observing that various slurrying experiments produce a new polymorph, sulfamerazine Form V, which is closely related to form I but with an alternative packing of the double layers, i.e. is a polytype polymorph. Forms I and V are only distinguishable by high-quality X-ray diffraction. Form V appears to be marginally more stable than form I above 50 °C. The experimental data, including heat capacities and thermal expansion are used to test a wide range of assumptions and energy models for calculating free energy differences between these, polymorphs, in particular the composite quasi-harmonic approximation, relying on DFT and DFTB quantum-chemical theories. This work illustrates the challenges in computational the thermodynamic transition temperature between form I and II. The complications caused by the discovery of form V are discussed. |
| format | Recurso digital |
| id | zenodo_https___doi_org_10_5281_zenodo_16894800 |
| institution | Zenodo |
| language | eng |
| publishDate | 2025 |
| publisher | Zenodo |
| record_format | zenodo |
| spellingShingle | Preprint of "BEST-CSP benchmark study of polymorphs I and II of sulfamerazine and the perils of polytype polymorphs" Červinka, Ctirad Bouzek, Karel Paušová, Šárka VZ4 214021 214023 VSCHT sulfamerazine molecular crystals polymorphism quasi-harmonic approximation ab initio calculations We report the outcome of an interdisciplinary investigation by the BEST-CSP network of the kinetically favoured form I and the low temperature stable form II of the drug sulfamerazine (SMZ). A new structure determination of form II at 150 K is presented, allowing a better comparison with form I (SLFNMA04). Attempts to find the solvent-mediated transition temperature were complicated by observing that various slurrying experiments produce a new polymorph, sulfamerazine Form V, which is closely related to form I but with an alternative packing of the double layers, i.e. is a polytype polymorph. Forms I and V are only distinguishable by high-quality X-ray diffraction. Form V appears to be marginally more stable than form I above 50 °C. The experimental data, including heat capacities and thermal expansion are used to test a wide range of assumptions and energy models for calculating free energy differences between these, polymorphs, in particular the composite quasi-harmonic approximation, relying on DFT and DFTB quantum-chemical theories. This work illustrates the challenges in computational the thermodynamic transition temperature between form I and II. The complications caused by the discovery of form V are discussed. |
| title | Preprint of "BEST-CSP benchmark study of polymorphs I and II of sulfamerazine and the perils of polytype polymorphs" |
| topic | VZ4 214021 214023 VSCHT sulfamerazine molecular crystals polymorphism quasi-harmonic approximation ab initio calculations |
| url | https://doi.org/10.5281/zenodo.16894800 |