Toward a computational tool predicting the stereochemical outcome of asymmetric reactions: Development of the molecular mechanics-based program ACE and application to asymmetric epoxidation reactions

Journal of Computational Chemistry

Volumn 32, Issue 13, 2011, Pages 2878-2889

  Weill, Nathanael ^a   Corbeil, Christopher R ^a   De Schutter, Joris W ^a   Moitessier, Nicolas ^a  

^a MCGILL UNIVERSITY   (Canada)

Author keywords

ACE; asymmetric catalysis; epoxidation; molecular mechanics; prediction

Indexed keywords

ACE; ALDOL REACTIONS; ALKENE EPOXIDATION; ASYMMETRIC CATALYSIS; ASYMMETRIC CATALYSTS; ASYMMETRIC EPOXIDATION; ASYMMETRIC REACTION; ATOMIC CHARGE; BOLTZMANN; COMPARATIVE STUDIES; COMPUTATIONAL TOOLS; CONFORMATIONAL SEARCH; CONJUGATE GRADIENT MINIMIZATIONS; DIELS-ALDER CYCLOADDITIONS; LOCAL OPTIMIZATIONS; RING CONFORMATIONS; SOLVATION ENERGY;

ALGORITHMS; CATALYSTS; CONJUGATE GRADIENT METHOD; MECHANICS; MOLECULAR MECHANICS; OLEFINS;

EPOXIDATION;

EPOXIDE;

ARTICLE; CATALYSIS; CHEMICAL MODEL; CHEMISTRY; COMPUTER PROGRAM; COMPUTER SIMULATION; STEREOISOMERISM;

CATALYSIS; COMPUTER SIMULATION; EPOXY COMPOUNDS; MODELS, CHEMICAL; SOFTWARE; STEREOISOMERISM;

EID: 79960619994     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.1002/jcc.21869     Document Type: Article

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