Solid-State Competitive Destabilization of Caffeine Malonic Acid Cocrystal: Mechanistic and Kinetic Investigations,Crystal Growth & Design

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Solid-State Competitive Destabilization of Caffeine Malonic Acid Cocrystal: Mechanistic and Kinetic Investigations
Crystal Growth & Design ( IF 3.2 ) Pub Date : 2020-10-27 , DOI: 10.1021/acs.cgd.0c01246
Mhd. Bashir Alsirawan ₁ , Xiaojun Lai ₂ , Rafel Prohens ₃ , Venu R. Vangala ₁ , Sudhir K. Pagire ₁ , Petroc Shelley ₄ , Thomas J. Bannan ₅ , David O. Topping _{4,

5} , Anant Paradkar ₁

Affiliation

The main objective of this research is to investigate both the mechanism and the kinetics of solvent-free destabilization of the model caffeine/malonic acid cocrystal (CA/MO 2:1) in the presence of oxalic acid (OX) as a structural competitor to malonic acid (MO). Competitive destabilization of CA/MO and subsequent formation of caffeine/oxalic acid (CA/OX) take place at temperatures significantly below their melting points. The destabilization mechanism was found to be mediated by sublimation of both CA/MO and OX. During CA/MO destabilization, free CA could not be detected, and direct transformation to the CA/OX cocrystal was observed. The destabilization kinetics follow Prout–Tompkins nucleation and the crystal growth model with an activation energy of 133.91 kJ/mol, and subsequent CA/OX growth kinetics follow Ginstling–Brounshtien and three-dimensional diffusion models with an activation energy range of 130.45–132.57 kJ/mol.

中文翻译：

咖啡因丙二酸共晶体的固态竞争去稳定：机理和动力学研究。

这项研究的主要目的是研究在草酸（OX）作为结构竞争剂的情况下，模型咖啡因/丙二酸共晶体（CA / MO 2：1）的无溶剂去稳定机理和动力学。丙二酸（MO）。CA / MO的竞争性不稳定作用以及随后形成的咖啡因/草酸（CA / OX）的形成均在明显低于其熔点的温度下发生。发现去稳定机制由CA / MO和OX的升华介导。在CA / MO不稳定过程中，无法检测到游离CA，并且观察到直接转化为CA / OX共晶。不稳定动力学遵循Prout–Tompkins成核和晶体生长模型，其活化能为133.91 kJ / mol，

更新日期：2020-12-02

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