Coformer Replacement as an Indicator for Thermodynamic Instability of Cocrystals: Competitive Transformation of Caffeine:Dicarboxylic Acid
Coformer Replacement as an Indicator for Thermodynamic Instability of Cocrystals: Competitive Transformation of Caffeine:Dicarboxylic Acid
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共晶替代作为共晶热力学不稳定性的指标：咖啡因：二羧酸的竞争性转化
DOI：
10.1021/acs.cgd.6b00458
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发表时间：
2016
影响因子：
3.8
通讯作者：
Alsirawan M
中科院分区：
文献类型：
--
作者：
Alsirawan M
在一系列结构相关的二羧酸 (SRD) 存在下，研究了以二羧酸 (DA) 作为共形成物的咖啡因 (CA) 共晶的热力学稳定性。研究了混合共晶和 SRD 添加剂的两种实验条件（浆料和干磨）。添加剂草酸、丙二酸和戊二酸导致酸共形成物取代某些共晶体。有趣的是，观察到 CA:马来酸系统的化学计量变化。根据共晶取代共晶的倾向，建立了共晶之间的稳定顺序。为了了解控制相对稳定性的因素，使用色散校正密度泛函理论 (DFT) 计算晶格能量。吉布斯自由能变化是根据实验溶解度计算的。观察到的稳定性顺序与晶格能和吉布斯自由能计算得到了很好的证实。
The thermodynamic stability of caffeine (CA) cocrystals with dicarboxylic acids (DAs) as coformers was investigated in the presence of a range of structurally related dicarboxylic acids (SRDs). Two experimental conditions (slurry and dry-grinding) were studied for mixing the cocrystal and the SRD additive. The additives oxalic, malonic, and glutaric acid led to the replacement of the acid coformer for certain cocrystals. Interestingly, a change in stoichiometry was observed for the CA:maleic acid system. A stability order among the cocrystals was established depending on their tendency to replace the coformer. To understand the factors controlling the relative stabilities, lattice energies were calculated using dispersion corrected density functional theory (DFT). Gibbs free energy changes were calculated from experimental solubilities. The observed stability order corroborated well with lattice energy and Gibbs free energy computations.
影响因子：
4.9
作者：
M. Eddleston;G. Lloyd;W. Jones
通讯作者：
W. Jones
通过简单混合固体反应物影响药物共晶体自发形成的因素
DOI：
--
发表时间：
2009
期刊：
影响因子：
--
作者：
C. Maheshwari;A. Jayasankar;N. A. Khan;G. Amidon;N. Rodríguez
通讯作者：
N. Rodríguez
基于N-H⋯OS和N-H⋯OC氢键的磺胺醋酰胺-乙酰胺共晶的合成多晶型物
DOI：
--
发表时间：
2013
期刊：
影响因子：
--
作者：
N. R. Goud;A. Nangia
通讯作者：
A. Nangia