Salicylamide Cocrystals: Screening, Crystal Structure, Sublimation Thermodynamics, Dissolution, and Solid-State DFT Calculations

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• 作者：Alex N. Manin ; Alexander P. Voronin ; Nikolay G. Manin ; Mikhail V. Vener ; Anastasia V. Shishkina ; Anatoly S. Lermontov ; German L. Perlovich
• 刊名：Journal of Physical Chemistry B
• 出版年：2014
• 出版时间：June 19, 2014
• 年：2014
• 卷：118
• 期：24
• 页码：6803-6814
• 全文大小：610K
• 年卷期：v.118,no.24(June 19, 2014)
• ISSN：1520-5207

文摘

A new cocrystal of 2-hydroxybenzamide (A) with 4-acetamidobenzoic acid (B) has been obtained by the DSC screening method. Thermophysical analysis of the aggregate [A:B] has been conducted and a fusion diagram has been plotted. Cocrystal formation from melts was studied by using thermomicroscopy. A cocrystal single-crystal was grown and its crystal structure was determined. The pattern of noncovalent interactions has been quantified using the solid-state DFT computations coupled with the Bader analysis of the periodic electron density. The sublimation processes of A-B cocrystal have been studied and its thermodynamic functions have been calculated. The classical method of substance transfer by inert gas-carrier was chosen to investigate sublimation processes experimentally. The lattice energy is found to be 143 卤 4 kJ/mol. It is lower than the sum of the corresponding values of the cocrystal pure components. The theoretical value of the lattice energy, 156 kJ/mol, is in reasonable agreement with the experimental one. A ternary phase diagram of solubility (A-B鈥揺thanol) has been plotted and the areas with solutions for growing thermodynamically stable cocrystals have been determined.