An ionic liquid dependent mechanism for base catalyzed β-elimination reactions from QM/MM simulations

Journal of the American Chemical Society

Volumn 135, Issue 3, 2013, Pages 1065-1072

  Allen, Caley ^a   Sambasivarao, Somisetti V ^a   Acevedo, Orlando ^a  

^a AUBURN UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

1-BUTYL-3-METHYLIMIDAZOLIUM TETRAFLUOROBORATE; [BMIM][BF; [BMIM][PF; AROMATIC RINGS; BASE CATALYZED; COPLANARITY; ELECTRONIC EFFECTS; ELIMINATION REACTION; EXPERIMENTAL OBSERVATION; FREE ENERGY PERTURBATION; HEXAFLUOROPHOSPHATES; MONTE CARLO SIMULATION; PYRROLIDINES; REACTION MEDIUM; REACTION PATHWAYS; REACTION ROUTES; SOLUTE-SOLVENT INTERACTION; STERICS; TRANSITION STATE;

BROMINE; CHEMICAL REACTIONS; ELECTROSTATICS; ETHANE; HYDRATES; METHANOL; MONTE CARLO METHODS; SOLVENTS;

IONIC LIQUIDS;

1 BUTYL 3 METHYLIMIDAZOLIUM HEXAFLUOROPHOSPHATE; 1 BUTYL 3 METHYLIMIDAZOLIUM TETRAFLUOROBORATE; BASE; BROMINE; ETHANE; IMIDAZOLE DERIVATIVE; IONIC LIQUID; METHANOL; PIPERIDINE; PYRROLIDINE DERIVATIVE; SOLVENT;

ARTICLE; CATALYSIS; CHEMICAL REACTION; ELIMINATION REACTION; ENERGY; MOLECULAR INTERACTION; MOLECULAR MECHANICS; MONTE CARLO METHOD; QUANTUM MECHANICS; REACTION OPTIMIZATION; SOLUTE; SOLVATION; SOLVENT EFFECT; STATIC ELECTRICITY; STEREOSPECIFICITY;

ANISOLES; CATALYSIS; IONIC LIQUIDS; METHANOL; MODELS, MOLECULAR; MOLECULAR DYNAMICS SIMULATION; MOLECULAR STRUCTURE; MONTE CARLO METHOD;

EID: 84872807928     PISSN: 00027863     EISSN: 15205126     Source Type: Journal    
DOI: 10.1021/ja3098614     Document Type: Article

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