Catalytic role of calix[4]hydroquinone in acetone-water proton exchange: A quantum chemical study of proton transfer via keto-enol tautomerism

Journal of Physical Chemistry A

Volumn 112, Issue 41, 2008, Pages 10405-10412

  Zakharov, M ^a,b   Masunov, A E ^c   Dreuw, A ^a  

^a GOETHE UNIVERSITY   (Germany)

^b MAX PLANCK INSTITUTE FOR POLYMER RESEARCH   (Germany)

^c UNIVERSITY OF CENTRAL FLORIDA   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

AS MODELS; CATALYTIC FUNCTIONS; CATALYTIC ROLES; HYDROGEN BONDING NETWORKS; HYDROGEN BONDINGS; KEY FEATURES; PARTIAL CHARGES; PROTON EXCHANGES; QUANTUM CHEMICAL STUDIES; QUANTUM CHEMICALS; REACTION MECHANISMS; SMALL ORGANIC MOLECULES; SOLVENT WATERS; STACKING INTERACTIONS; SUPERCRITICAL WATERS; TRANSFER REACTIONS; WATER CLUSTERS; WATER COMPLEXES; WATER MOLECULES;

ACETONE; AGGLOMERATION; AGGREGATES; CHARGE TRANSFER; CHEMICAL REACTIONS; HYDROGEN; HYDROGEN BONDS; KETONES; MOLECULES; PHENOLS; PROTONS; QUANTUM CHEMISTRY; RATE CONSTANTS; REACTION KINETICS; SOLVENTS;

PROTON TRANSFER;

ACETONE; CALIX(4)HYDROQUINONE; CALIXARENE; HYDROQUINONE DERIVATIVE; KETONE; PROTON; WATER;

ARTICLE; CATALYSIS; CHEMICAL MODEL; CHEMICAL STRUCTURE; CHEMISTRY; ISOMERISM; QUANTUM THEORY;

ACETONE; CALIXARENES; CATALYSIS; HYDROQUINONES; ISOMERISM; KETONES; MODELS, CHEMICAL; MOLECULAR STRUCTURE; PROTONS; QUANTUM THEORY; WATER;

EID: 55149115706     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp8049813     Document Type: Article

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