Journal
JOURNAL OF PHYSICAL CHEMISTRY B
Volume 118, Issue 24, Pages 6803-6814Publisher
AMER CHEMICAL SOC
DOI: 10.1021/jp5032898
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Funding
- Federal program for supporting science and innovation [02.740.11.0857]
- Russian Federation for young scientists [MK-2309.2013.3]
- Russian Foundation of Basic Research [14-03-01031]
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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 +/- 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 ethanol) has been plotted and the areas with solutions for growing thermodynamically stable cocrystals have been determined.
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