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

ABSTRACT: 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 (LiX) _n rings with a prevalence of rhomboidal arrangements and an appropriate number of solvent or Lewis base molecules coordinating the lithium ions. Much less is known about the structures of LiX in solution, limiting the understanding of the synergistic role of LiX in reactions with various organometallic complexes, as prominently represented by the turbo Grignard reaction. Here, we trained a machine learning potential on ab initio data to explore the complex conformat

SUBMITTER: de Giovanetti M 

PROVIDER: S-EPMC11577267 | biostudies-literature | 2024 Dec

REPOSITORIES: biostudies-literature