Free-energy surfaces for liquid-phase reactions and their use to study the border between concerted and nonconcerted α, β-elimination reactions of esters and thioesters

Journal of the American Chemical Society

Volumn 132, Issue 32, 2010, Pages 11071-11082

  Kim, Yongho ^a,b   Mohrig, Jerry R ^c   Truhlar, Donald G ^a  

^a UNIVERSITY OF MINNESOTA   (United States)

^b Kyung Hee University   (South Korea)

^c CARLETON COLLEGE   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ACIDIC PROTON; COMPLEX REAGENTS; ELIMINATION REACTION; FIRST-ORDER; FREE ENERGY SURFACE; LIQUID PHASE; LIQUID-PHASE REACTION; NEW TOOLS; SECOND ORDERS; STATIONARY POINTS; THIOESTERS; TRANSITION STATE;

DENSITY FUNCTIONAL THEORY; ESTERIFICATION; FREE ENERGY; LIQUIDS;

ESTERS;

ESTER DERIVATIVE; THIOESTER;

ARTICLE; CHEMICAL REACTION; DENSITY FUNCTIONAL THEORY; ENERGY; LIQUID; QUANTUM CHEMISTRY;

EID: 77955573850     PISSN: 00027863     EISSN: 15205126     Source Type: Journal    
DOI: 10.1021/ja101104q     Document Type: Article

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