Claisen rearrangements: Insight into solvent effects and "on water" reactivity from QM/MM simulations

Journal of the American Chemical Society

Volumn 132, Issue 6, 2010, Pages 1966-1975

  Acevedo, Orlando ^a   Armacost, Kira ^a  

^a AUBURN UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

AROMATIC ETHER; CLAISEN REARRANGEMENT; DIFFERENT SOLVENTS; FREE ENERGY PERTURBATION; HYDROGEN BONDINGS; HYDROPHILIC SUBSTITUENTS; HYDROPHOBIC EFFECT; HYDROPHOBIC SUBSTITUENTS; INTERFACIAL WATER; LIQUID SURFACE; MONTE CARLO CALCULATION; OIL/WATER INTERFACES; ORGANIC REACTION; PAIR DISTRIBUTIONS; PHENYL ETHERS; POLAR SOLVENTS; POLARIZABILITIES; POLARIZABLE FORCE FIELD; RADIAL DISTRIBUTION FUNCTIONS; RATE ACCELERATION; REACTION PATHWAYS; SOLVENT ACCESSIBILITY; SOLVENT EFFECTS; SOLVENT POLARITY; TRANSITION STATE; WATER EFFECTS; WATER RATES; WATER SOLUBILITIES; WATER SURFACE;

ACTIVATION ENERGY; AROMATIC COMPOUNDS; DISTRIBUTION FUNCTIONS; ETHERS; FREE ENERGY; HYDROGEN BONDS; HYDROPHOBICITY; ORGANIC SOLVENTS; OXYGEN; PERTURBATION TECHNIQUES; SURFACE REACTIONS;

PHASE INTERFACES;

DIPHENYL ETHER; NAPHTHYL GROUP; OIL; ORGANIC SOLVENT; OXYGEN; WATER;

ACCURACY; ARTICLE; CLAISEN REARRANGEMENT; HYDROGEN BOND; HYDROPHILICITY; HYDROPHOBICITY; MONTE CARLO METHOD; POLARIZATION; REACTION ANALYSIS; SIMULATION; SOLUTE; SURFACE PROPERTY;

EID: 77249146442     PISSN: 00027863     EISSN: 15205126     Source Type: Journal    
DOI: 10.1021/ja908680c     Document Type: Article

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