Structure-mechanical property correlation of a series of 4-(1-Napthylvinyl) pyridine based cocrystals

Lakshmipathi, Madhumathi; Emmerling, Franziska; Bhattacharya, Biswajit; Ghosh, Soumyajit

doi:10.1016/j.molstruc.2022.133670

Cited by 6 publications

(7 citation statements)

References 42 publications

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“…Hence, molecular-scale movement of individual molecules is combined to exhibit macroscopic mechanically flexible behavior. 39 Once the applied stress exceeds the elastic limit, the crystal breaks into two pieces and the broken parts retain their elasticity. Energy framework calculations revealed that the BrAc crystal exhibited quasi-isotropic intermolecular interactions (Fig.…”

Section: Resultsmentioning

confidence: 99%

Stress and light sensitive dual-mechanical property of acylhydrazone crystal

et al. 2023

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Section: Resultsmentioning

confidence: 99%

Stress and light sensitive dual-mechanical property of acylhydrazone crystal

et al. 2023

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“…The structure–property relationship is one of the central aspects of materials science and engineering. Understanding the correlation makes it possible to design and produce crystalline solids, including cocrystals, with modified physical and chemical properties. − Therefore, a structural analysis of the CBZ cocrystals was carried out to investigate the effect of crystal packing on the thermodynamic parameters of cocrystal formation. The crystal structure set was limited to 11 CBZ cocrystals, including those studied in the present work and those for which the thermodynamic parameters were previously determined (cocrystals with benzamide (BZA), 4-hydroxybenzamide (4-OH-BZA), isonicotinamide (INAM), 3-acetamidobenzoic acid (3-AcAmBA), and 4-acetamidobenzoic acid (4-AcAmBA)). , As for [CBZ + 4-OH-BA] (1:1), the crystal structures of both polymorphs (forms A and C) were analyzed …”

Section: Resultsmentioning

confidence: 99%

How Molecular Packing Affects the Thermodynamic Parameters of Cocrystal Formation: The Case of Carbamazepine Cocrystals

Manin,

Boycov,

Simonova

et al. 2023

Crystal Growth & Design

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In the present work, the thermodynamic aspects related to the driving force of cocrystal formation and their stability were studied for a series of 1:1 carbamazepine (CBZ) cocrystals. The formation thermodynamic parameters (Gibbs free energy, enthalpy, and entropy) for the CBZ cocrystals with cinnamic acid, salicylic acid, 2,4-dihydroxybenzoic acid, and 2,6-dihydroxybenzoic acid were determined from the solubilities of the parent compounds and cocrystals in acetonitrile at 293−313 K. The correlation between the solubility products of the CBZ cocrystals and the intrinsic solubility values of the coformers was used to estimate the standard Gibbs energy for the CBZ cocrystal with 4hydroxybenzoic acid. The relation between the cocrystal molecular packing features and the thermodynamic parameters was observed. The crystal lattice energies of the CBZ cocrystals were calculated by PIXEL. The trend between the standard formation enthalpies and the calculated dispersion terms of the CBZ cocrystals was found. The competitive grinding reactions were used to evaluate the relative thermodynamic stability of the CBZ cocrystals. The results of the competitive grinding reactions were found to be in good agreement with the experimentally determined standard Gibbs energies of the CBZ cocrystal formation.

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“…In both cases along the crystal axis, π-slip stacked assembly is extended with the aid of multiple interactions including π⋯π interaction. 33 Eventually, close packing led to the formation of rigid 2D sheets in the ab plane. Because of the presence of the bulky spherical – t Bu group in the terminal position, close packing of isotropic shape synthons facilitates the formation of a facile low-energy slip plane.…”

Section: Resultsmentioning

confidence: 99%