Cope elimination: Elucidation of solvent effects from QM/MM simulations

Journal of the American Chemical Society

Volumn 128, Issue 18, 2006, Pages 6141-6146

  Acevedo, Orlando ^a   Jorgensen, William L ^a  

^a YALE UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

AMINES; FREE ENERGY; HYDROGEN BONDS; MONTE CARLO METHODS; NUMERICAL METHODS; PERTURBATION TECHNIQUES;

DIPOLAR APROTIC SOLVENTS; SOLUTE-SOLVENT INTERACTION ENERGIES; SOLVENT MODELS; TRANSITION STRUCTURES;

SOLVENTS;

AMINE OXIDE; BUTYLAMINE; DIMETHYL SULFOXIDE; N,N DIMETHYL 3 PHENYL 2 BUTYLAMINE OXIDE; SOLVENT; TETRAHYDROFURAN; UNCLASSIFIED DRUG; WATER;

AB INITIO CALCULATION; ARTICLE; CHEMICAL REACTION; COPE REARRANGEMENT; DECOMPOSITION; ELIMINATION REACTION; ENERGY; HYDROGEN BOND; MOLECULAR MECHANICS; MONTE CARLO METHOD; QUANTITATIVE ANALYSIS; QUANTUM MECHANICS; SIMULATION; SOLUTE; SOLVATION;

ALKENES; AMINES; COMPUTER SIMULATION; MODELS, MOLECULAR; MONTE CARLO METHOD; OXIDES; QUANTUM THEORY; SOLVENTS; THERMODYNAMICS;

EID: 33646496796     PISSN: 00027863     EISSN: None     Source Type: Journal    
DOI: 10.1021/ja057523x     Document Type: Article

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