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- W3125050687 abstract "Crystallization of concomitant polymorphs is a very intriguing process that is difficult to be studied experimentally. A comprehensive study of two polymorphic modifications of acetyl 2-(N-(2-fluorophenyl)imino)coumarin-3-carboxamide using quantum chemical methods has revealed molecular and crystal structure dependence on crystallization conditions. Fast crystallization associated with a kinetically controlled process results in the formation of a columnar structure with a nonequilibrium molecular conformation and more isotropic topology of interaction energies between molecules. Slow crystallization may be considered as a thermodynamically controlled process and leads to the formation of a layered crystal structure with the conformation of the molecule corresponding to local minima and anisotropic topology of interaction energies. Fast crystallization results in the formation of a lot of weak intermolecular interactions, while slow crystallization leads to the formation of small amounts of stronger interactions." @default.
- W3125050687 created "2021-02-01" @default.
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- W3125050687 date "2021-01-25" @default.
- W3125050687 modified "2023-10-03" @default.
- W3125050687 title "Usage of Quantum Chemical Methods to Understand the Formation of Concomitant Polymorphs of Acetyl 2-(<i>N</i>-(2-Fluorophenyl)imino)coumarin-3-carboxamide" @default.
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- W3125050687 doi "https://doi.org/10.1021/acsomega.0c05516" @default.
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