Dividing a complex reaction involving a hypervalent iodine reagent into three limiting mechanisms by ab initio molecular dynamics

Journal of Computational Chemistry

Volumn 36, Issue 11, 2015, Pages 785-794

  Sala, Oliver ^a   Lüthi, Hans Peter ^a   Togni, Antonio ^a   Iannuzzi, Marcella ^b   Hutter, Jürg ^b  

^a ETH ZURICH   (Switzerland)

^b UNIVERSITY OF ZURICH   (Switzerland)

Author keywords

ab initio molecular dynamics; activation parameters; entropy; hypervalency; iodanes; metadynamics; reaction mechanisms; single electron transfer; solvent effect; trifluoromethylation

Indexed keywords

CHEMICAL ACTIVATION; CHEMICAL COMPOUNDS; CHEMICAL REACTIONS; COMPUTATIONAL CHEMISTRY; ELECTRON TRANSITIONS; ENTROPY; FREE ENERGY; FREE RADICAL REACTIONS; IODINE; MOLECULAR DYNAMICS; NUCLEOPHILES; SOLVENTS; STATISTICAL MECHANICS; TRAPPED IONS;

AB INITIO MOLECULAR DYNAMICS; ACTIVATION PARAMETER; HYPERVALENCY; IODANES; METADYNAMICS; REACTION MECHANISM; SINGLE ELECTRON TRANSFER; SOLVENT EFFECTS; TRIFLUOROMETHYLATION;

REACTION KINETICS;

IODINE DERIVATIVE; PHENOL DERIVATIVE;

CHEMICAL STRUCTURE; CHEMISTRY; COMPUTER SIMULATION; METHYLATION; THERMODYNAMICS;

COMPUTER SIMULATION; IODINE COMPOUNDS; METHYLATION; MOLECULAR STRUCTURE; PHENOLS; THERMODYNAMICS;

EID: 84925600023     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.1002/jcc.23857     Document Type: Article

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