Theoretical study of the importance of the spectator groups on the hydrolysis of phosphate triesters

Journal of Organic Chemistry

Volumn 77, Issue 16, 2012, Pages 7061-7070

  Mora, José R ^a   Kirby, Anthony J ^b   Nome, Faruk ^a  

^a FEDERAL UNIVERSITY OF SANTA CATARINA   (Brazil)

^b UNIVERSITY OF CAMBRIDGE   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

ACTIVATED COMPLEX; ARYL PHOSPHATE; COMPUTATIONAL COSTS; DISCRETE WATER MOLECULES; GAUSSIANS; GENERAL BASE CATALYSIS; HYBRID DENSITY FUNCTIONAL METHOD; HYDROGEN-BONDED WATER MOLECULES; PRODUCT FORMATION; QUANTITATIVE AGREEMENT; SPONTANEOUS HYDROLYSIS; THEORETICAL STUDY; TRIESTERS; TWO-STEP MECHANISMS; WATER MOLECULE;

HYDROLYSIS; PHOSPHORUS;

MOLECULES;

ORGANOPHOSPHATE; PHOSPHATE TRIESTER DERIVATIVE; UNCLASSIFIED DRUG;

ARTICLE; CATALYSIS; CHEMICAL STRUCTURE; DENSITY FUNCTIONAL THEORY; HYDROGEN BOND; HYDROLYSIS; MOLECULAR MECHANICS; QUANTITATIVE ANALYSIS; THEORETICAL STUDY; THERMODYNAMICS;

CATALYSIS; COMPUTER SIMULATION; HYDROGEN BONDING; HYDROLYSIS; KINETICS; MODELS, CHEMICAL; MOLECULAR STRUCTURE; ORGANOPHOSPHATES; PHOSPHORUS; PROTONS; THERMODYNAMICS; WATER;

EID: 84865202005     PISSN: 00223263     EISSN: 15206904     Source Type: Journal    
DOI: 10.1021/jo301380v     Document Type: Article

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