Morphology of lithium halides in tetrahydrofuran from molecular dynamics with machine learning potentials

• Published in: Chemical science (Cambridge) Vol. 15; no. 48; pp. 2355 - 2364
• Main Authors: de Giovanetti, Marinella, Hopen Eliasson, Sondre Hilmar, Bore, Sigbjørn Løland, Eisenstein, Odile, Cascella, Michele
• Format: Journal Article
• Language: English
• Published: England Royal Society of Chemistry 11.12.2024; The Royal Society of Chemistry
• Subjects: Chemical Sciences; Chemistry; Cubane; Energy value; Free energy; Grignard reactions; Halides; Halogens; Lewis base; Lithium; Lithium chloride; Lithium ions; Machine learning; Molecular dynamics; Polymorphism; Scaffolds; Solvents; Tetrahydrofuran

The preferred structures of lithium halides (LiX, with X = Cl, Br, I) in organic solvents have been the subject of a wide scientific debate, and a large variety of forms has been isolated and characterized by X-ray diffraction. The identified molecular scaffolds for LiX are diverse, often built on (...