Theoretical study on the alkaline hydrolysis of methyl thioacetate in aqueous solution

Journal of Physical Chemistry A

Volumn 115, Issue 46, 2011, Pages 13523-13533

  Fu, Chein Wei ^a   Lin, Thy Hou ^a  

^a NATIONAL TSING HUA UNIVERSITY   (Taiwan)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO; ALKALINE HYDROLYSIS; BASE-CATALYZED HYDROLYSIS; CARBONYL CARBON; CONCERTED MECHANISM; CONFIGURATION SAMPLING; ENERGY PROFILE; FREE ENERGY SURFACE; GAS-PHASE REACTIONS; GASPHASE; HYDROXIDE IONS; METADYNAMICS; NUCLEOPHILIC ATTACK; POTENTIAL PROFILES; REACTION PATHS; SOLUTION PHASE; SOLUTION PHASIS; TETRAHEDRAL INTERMEDIATES; THEORETICAL CALCULATIONS; THEORETICAL STUDY; TRIPLE WELL;

CALCULATIONS; CATALYSIS; HYDROLYSIS; PHASE INTERFACES; QUANTUM THEORY; REACTION INTERMEDIATES;

SURFACE REACTIONS;

ACETIC ACID DERIVATIVE; ALKALI; METHYL THIOACETATE; WATER;

ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; HYDROLYSIS; MOLECULAR DYNAMICS; SOLUTION AND SOLUBILITY;

ACETATES; ALKALIES; HYDROLYSIS; MOLECULAR DYNAMICS SIMULATION; MOLECULAR STRUCTURE; SOLUTIONS; WATER;

EID: 81555209845     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp204658w     Document Type: Article

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