Rationalization of Lattice Thermal Expansion for Beta-Blocker Organic Crystals
Anisotropic lattice expansion could be a source of misunderstanding in powder pattern recognitions, especially in the case of organic crystals where for the interpretation of room temperature patterns single crystal data at low temperature are usually used. Trying to rationalize the thermal lattice...
| Main Authors: | , , , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
MDPI AG
2020-04-01
|
| Series: | Crystals |
| Subjects: | |
| Online Access: | https://www.mdpi.com/2073-4352/10/5/350 |
| _version_ | 1827717798568132608 |
|---|---|
| author | Paola Paoli Stella Milazzo Patrizia Rossi Andrea Ienco |
| author_facet | Paola Paoli Stella Milazzo Patrizia Rossi Andrea Ienco |
| author_sort | Paola Paoli |
| collection | DOAJ |
| description | Anisotropic lattice expansion could be a source of misunderstanding in powder pattern recognitions, especially in the case of organic crystals where for the interpretation of room temperature patterns single crystal data at low temperature are usually used. Trying to rationalize the thermal lattice expansion, we studied two close related β-blocker molecules with similar packing in the solid state but with different thermal behavior. Solid state calculations, using the fast and accurate HF-3c method and the quasi harmonic approximation for the simulation of the lattice expansion, were able to reproduce the experimental trends with good accuracy. The complete analysis of the calculated thermal expansion of the two structures, as well as of other structures with similar packing found in a database survey, revealed the primary role of the hydrogen bonds. Secondary non-covalent interactions in the plane perpendicular to the hydrogen bond system could also play a role. |
| first_indexed | 2024-03-10T20:09:29Z |
| format | Article |
| id | doaj.art-62717ed9bdd0420f867e51606005adf3 |
| institution | Directory Open Access Journal |
| issn | 2073-4352 |
| language | English |
| last_indexed | 2024-03-10T20:09:29Z |
| publishDate | 2020-04-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Crystals |
| spelling | doaj.art-62717ed9bdd0420f867e51606005adf32023-11-19T22:59:49ZengMDPI AGCrystals2073-43522020-04-0110535010.3390/cryst10050350Rationalization of Lattice Thermal Expansion for Beta-Blocker Organic CrystalsPaola Paoli0Stella Milazzo1Patrizia Rossi2Andrea Ienco3Department of Industrial Engineering, University of Florence Via Santa Marta 3, I-50139 Firenze, ItalyDepartment of Industrial Engineering, University of Florence Via Santa Marta 3, I-50139 Firenze, ItalyDepartment of Industrial Engineering, University of Florence Via Santa Marta 3, I-50139 Firenze, ItalyConsiglio Nazionale delle Ricerche—Istituto di Chimica dei Composti OrganoMetallici (CNR-ICCOM) Via Madonna del Piano 10, Sesto Fiorentino, I-50019 Firenze, ItalyAnisotropic lattice expansion could be a source of misunderstanding in powder pattern recognitions, especially in the case of organic crystals where for the interpretation of room temperature patterns single crystal data at low temperature are usually used. Trying to rationalize the thermal lattice expansion, we studied two close related β-blocker molecules with similar packing in the solid state but with different thermal behavior. Solid state calculations, using the fast and accurate HF-3c method and the quasi harmonic approximation for the simulation of the lattice expansion, were able to reproduce the experimental trends with good accuracy. The complete analysis of the calculated thermal expansion of the two structures, as well as of other structures with similar packing found in a database survey, revealed the primary role of the hydrogen bonds. Secondary non-covalent interactions in the plane perpendicular to the hydrogen bond system could also play a role.https://www.mdpi.com/2073-4352/10/5/350anisotropic thermal expansionsolid state calculationsorganic crystalsquasi harmonic approximationβ-blocker molecules |
| spellingShingle | Paola Paoli Stella Milazzo Patrizia Rossi Andrea Ienco Rationalization of Lattice Thermal Expansion for Beta-Blocker Organic Crystals Crystals anisotropic thermal expansion solid state calculations organic crystals quasi harmonic approximation β-blocker molecules |
| title | Rationalization of Lattice Thermal Expansion for Beta-Blocker Organic Crystals |
| title_full | Rationalization of Lattice Thermal Expansion for Beta-Blocker Organic Crystals |
| title_fullStr | Rationalization of Lattice Thermal Expansion for Beta-Blocker Organic Crystals |
| title_full_unstemmed | Rationalization of Lattice Thermal Expansion for Beta-Blocker Organic Crystals |
| title_short | Rationalization of Lattice Thermal Expansion for Beta-Blocker Organic Crystals |
| title_sort | rationalization of lattice thermal expansion for beta blocker organic crystals |
| topic | anisotropic thermal expansion solid state calculations organic crystals quasi harmonic approximation β-blocker molecules |
| url | https://www.mdpi.com/2073-4352/10/5/350 |
| work_keys_str_mv | AT paolapaoli rationalizationoflatticethermalexpansionforbetablockerorganiccrystals AT stellamilazzo rationalizationoflatticethermalexpansionforbetablockerorganiccrystals AT patriziarossi rationalizationoflatticethermalexpansionforbetablockerorganiccrystals AT andreaienco rationalizationoflatticethermalexpansionforbetablockerorganiccrystals |