Quantum mechanical/molecular mechanical modeling finds diels alder reactions are accelerated less on the surface of water than in water

Journal of the American Chemical Society

Volumn 132, Issue 9, 2010, Pages 3097-3104

  Thomas, Laura L ^a   Tirado Rives, Julian ^a   Jorgensen, William L ^a  

^a YALE UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

AQUEOUS SUSPENSIONS; BULK DENSITY; BULK WATER; CARBONYL GROUPS; CYCLOADDITIONS; CYCLOPENTADIENES; DIELS-ALDER REACTION; DILUTE AQUEOUS SOLUTION; DILUTE SOLUTION; ENVIRONMENTAL EFFECTS; GASPHASE; HYDROGEN BONDINGS; METHYL VINYL KETONES; MOLECULAR MECHANICS CALCULATIONS; NAPHTHOQUINONE; ORIENTATIONAL EFFECTS; PAIR DISTRIBUTIONS; PERICYCLIC REACTION; QUANTUM MECHANICAL/MOLECULAR MECHANICAL; RATE ACCELERATION; RELATIVE FREE ENERGY; TRANSITION STATE; TRANSITION STRUCTURES; WATER INTERFACE; WATER LAYERS; WATER SLABS; WATER SURFACE;

ACTIVATION ENERGY; CHEMICAL REACTIONS; FREE ENERGY; GASES; HYDROGEN; HYDROGEN BONDS; KETONES; OLEFINS; RATE CONSTANTS; REACTION INTERMEDIATES; SUSPENSIONS (FLUIDS); VACUUM;

PHASE INTERFACES;

1,4 NAPHTHOQUINONE DERIVATIVE; CYCLOPENTADIENE DERIVATIVE; KETONE DERIVATIVE; WATER;

ALDER; AQUEOUS SOLUTION; ARTICLE; BULK DENSITY; CATALYSIS; CHEMICAL REACTION; DIELS ALDER REACTION; GAS; HUMAN; HYDROGEN BOND; MOLECULAR MECHANICS; NONHUMAN; QUANTUM CHEMISTRY; VACUUM;

ACRYLONITRILE; BUTANONES; CYCLOPENTANES; MODELS, CHEMICAL; MOLECULAR DYNAMICS SIMULATION; NAPHTHOQUINONES; QUANTUM THEORY; SURFACE PROPERTIES; THERMODYNAMICS; VACUUM; WATER;

EID: 77949402879     PISSN: 00027863     EISSN: 15205126     Source Type: Journal    
DOI: 10.1021/ja909740y     Document Type: Article

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