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   Open questions on nonequilibrium thermodynamics of chemical reaction networksEsposito, Massimiliano  in Communications Chemistry (2020), 3(107), 1--3 Detailed reference viewed: 57 (3 UL)Computational polymorph screening reveals late-appearing and poorly-soluble form of rotigotine; ; et al in Communications Chemistry (2019), 2 The active pharmaceutical ingredient rotigotine—a dopamine agonist for the treatment of Parkinson’s and restless leg diseases—was known to exist in only one polymorphic form since 1985. In 2008, the ... [more ▼] The active pharmaceutical ingredient rotigotine—a dopamine agonist for the treatment of Parkinson’s and restless leg diseases—was known to exist in only one polymorphic form since 1985. In 2008, the appearance of a thermodynamically more stable and significantly less soluble polymorph led to a massive batch recall followed by economic and public health implications. Here, we carry out state-of-the-art computational crystal structure prediction, revealing the late-appearing polymorph without using any prior information. In addition, we predict a third crystalline form of rotigotine having thermodynamic stability between forms I and II. We provide quantitative description of the relative stability and solubility of the rotigotine polymorphs. Our study offers new insights into a challenging polymorphic system and highlights the robustness of contemporary computational crystal structure prediction during pharmaceutical development. [less ▲] Detailed reference viewed: 115 (1 UL)Transparent-to-dark photo- and electrochromic gels; ; et al in COMMUNICATIONS CHEMISTRY (2018), 1 Smart windows in which the transmittance can be controlled on demand are a promising solution for the reduction of energy use in buildings. Windows are often the most energy inefficient part of a building ... [more ▼] Smart windows in which the transmittance can be controlled on demand are a promising solution for the reduction of energy use in buildings. Windows are often the most energy inefficient part of a building, and so controlling the transmittance has the potential to significantly improve heating costs. Whilst numerous approaches exist, many suitable materials are costly to manufacture and process and so new materials could have a significant impact. Here we describe a gel-based device which is both photo- and electrochromic. The gel matrix is formed by the self-assembly of a naphthalene diimide. The radical anion of the naphthalene diimide can be formed photo or electrochemically, and leads to a desirable transition from transparent to black. The speed of response, low potential needed to generate the radical anion, cyclability of the system, temperature stability and low cost mean these devices may be suitable for applications in smart windows. [less ▲] Detailed reference viewed: 55 (3 UL) |
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