Investigation of solvent effects for the Claisen rearrangement of chorismate to prephenate: Mechanistic interpretation via near attack conformations

Journal of the American Chemical Society

Volumn 125, Issue 22, 2003, Pages 6663-6672

  Repasky, Matthew P ^b   Werneck Guimarães, Cristiano Ruch ^a   Chandrasekhar, Jayaraman ^c   Tirado Rives, Julian ^a   Jorgensen, William L ^a  

^a YALE UNIVERSITY   (United States)

^b SCHRÖDINGER INC   (United States)

^c Neurogen Corporation   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CONFORMATIONS; ELECTROSTATICS; FREE ENERGY; HYDROGEN BONDS; METHANOL; MONTE CARLO METHODS; PERTURBATION TECHNIQUES; WATER;

SOLVENT EFFECTS;

REACTION KINETICS;

CARBOXYLIC ACID DERIVATIVE; CHORISMIC ACID; HYDROGEN; METHANOL; OXYGEN; PREPHENATE DEHYDRATASE; PREPHENIC ACID; SOLVENT; UNCLASSIFIED DRUG; WATER;

ANALYTIC METHOD; ARTICLE; CALCULATION; CLAISEN REARRANGEMENT; CONFORMATION; ELECTRICITY; EQUILIBRIUM CONSTANT; GAS; HYDROGEN BOND; MOLECULAR STABILITY; NEAR ATTACK CONFORMATION; PRODUCT RECOVERY; PROTEIN FOLDING; REACTION ANALYSIS; REACTION OPTIMIZATION; SOLVENT EFFECT;

EID: 0038547896     PISSN: 00027863     EISSN: None     Source Type: Journal    
DOI: 10.1021/ja021423z     Document Type: Article

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