Insight into the solvation and isomerization of 3-halo-1-azaallylic anions from ab initio metadynamics calculations and NMR experiments.
Declerck
Reinout
R
Center for Molecular Modeling, Ghent University, Proeftuinstraat 86, 9000 Gent, Belgium.
De Sterck
Bart
B
Verstraelen
Toon
T
Verniest
Guido
G
Mangelinckx
Sven
S
Jacobs
Jan
J
De Kimpe
Norbert
N
Waroquier
Michel
M
Van Speybroeck
Veronique
V
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
C535015:3-chloro-3-methyl-1-azaallylic anion; D000838:Anions; D001372:Aza Compounds; D012997:Solvents; D008094:Lithium