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Open AccessArticle

Rationalization of Lattice Thermal Expansion for Beta-Blocker Organic Crystals

1
Department of Industrial Engineering, University of Florence Via Santa Marta 3, I-50139 Firenze, Italy
2
Consiglio Nazionale delle Ricerche—Istituto di Chimica dei Composti OrganoMetallici (CNR-ICCOM) Via Madonna del Piano 10, Sesto Fiorentino, I-50019 Firenze, Italy
*
Authors to whom correspondence should be addressed.
Crystals 2020, 10(5), 350; https://doi.org/10.3390/cryst10050350
Received: 31 March 2020 / Revised: 23 April 2020 / Accepted: 28 April 2020 / Published: 29 April 2020
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. View Full-Text
Keywords: anisotropic thermal expansion; solid state calculations; organic crystals; quasi harmonic approximation; β-blocker molecules anisotropic thermal expansion; solid state calculations; organic crystals; quasi harmonic approximation; β-blocker molecules
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MDPI and ACS Style

Paoli, P.; Milazzo, S.; Rossi, P.; Ienco, A. Rationalization of Lattice Thermal Expansion for Beta-Blocker Organic Crystals. Crystals 2020, 10, 350.

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