title: Insight into the solvation and isomerization of 3-halo-1-azaallylic anions from ab initio metadynamics calculations and NMR experiments.
authors.affiliation: Center for Molecular Modeling, Ghent University, Proeftuinstraat 86, 9000 Gent, Belgium.
authors.forename: Reinout
authors.initials: R
authors.lastname: Declerck
authors.forename: Bart
authors.initials: B
authors.lastname: De Sterck
authors.forename: Toon
authors.initials: T
authors.lastname: Verstraelen
authors.forename: Guido
authors.initials: G
authors.lastname: Verniest
authors.forename: Sven
authors.initials: S
authors.lastname: Mangelinckx
authors.forename: Jan
authors.initials: J
authors.lastname: Jacobs
authors.forename: Norbert
authors.initials: N
authors.lastname: De Kimpe
authors.forename: Michel
authors.initials: M
authors.lastname: Waroquier
authors.forename: Veronique
authors.initials: V
authors.lastname: Van Speybroeck
mesh_terms: D000465:Algorithms; D000838:Anions / Q000737:chemistry*; D001372:Aza Compounds / Q000737:chemistry*; D008094:Lithium / Q000737:chemistry; D009682:Magnetic Resonance Spectroscopy; D008956:Models, Chemical; D008968:Molecular Conformation; D012997:Solvents / Q000737:chemistry*; D013237:Stereoisomerism; D013816:Thermodynamics
chemical_list: C535015:3-chloro-3-methyl-1-azaallylic anion; D000838:Anions; D001372:Aza Compounds; D012997:Solvents; D008094:Lithium