Insight into the solvation and isomerization of 3-halo-1-azaallylic anions from ab initio metadynamics calculations and NMR experiments

Chemistry - A European Journal

Volumn 15, Issue 3, 2009, Pages 580-584

  Declerck, Reinout ^a   De Sterck, Bart ^a   Verstraelen, Toon ^a   Verniest, Guido ^a   Mangelinckx, Sven ^a   Jacobs, Jan ^a   De Kimpe, Norbert ^a   Waroquier, Michel ^a   Van Speybroeck, Veronique ^a  

^a GHENT UNIVERSITY   (Belgium)

Author keywords

Azaallylic anions; Isomerization metadynamics; NMR spectroscopy; Solvent effects

Indexed keywords

ELECTRON TRANSITIONS; ISOMERIZATION; ISOMERS; MAGNETIC RESONANCE; NEGATIVE IONS; NUCLEAR MAGNETIC RESONANCE; NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY; SOLVATION; SOLVENTS;

2-BUTANONE; AB INITIO; AZAALLYLIC ANIONS; CARBON BONDS; H NMR SPECTROSCOPY; ISOMERIZATION METADYNAMICS; MODEL COMPOUNDS; NMR SPECTROSCOPY; ROOM-TEMPERATURE (RT); SOLVENT EFFECTS;

IONS;

3 CHLORO 3 METHYL 1 AZAALLYLIC ANION; 3-CHLORO-3-METHYL-1-AZAALLYLIC ANION; ANION; HETEROCYCLIC COMPOUND; LITHIUM; SOLVENT;

ALGORITHM; ARTICLE; CHEMICAL MODEL; CHEMISTRY; CONFORMATION; NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY; STEREOISOMERISM; THERMODYNAMICS;

ALGORITHMS; ANIONS; AZA COMPOUNDS; LITHIUM; MAGNETIC RESONANCE SPECTROSCOPY; MODELS, CHEMICAL; MOLECULAR CONFORMATION; SOLVENTS; STEREOISOMERISM; THERMODYNAMICS;

EID: 58449103799     PISSN: 09476539     EISSN: 15213765     Source Type: Journal    
DOI: 10.1002/chem.200800948     Document Type: Article

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