Evidence for different types of water participation in the solvolysis of 1-adamantyl, tert-butyl, and methyl chlorides from density functional theory computations

Journal of Organic Chemistry

Volumn 70, Issue 25, 2005, Pages 10238-10246

  Martínez, Antonio García ^a   Vilar, Enrique Teso ^b   Barcina, José Osío ^a   De La Cerero, Santiago Moya ^a  

^a UNIVERSIDAD COMPLUTENSE DE MADRID   (Spain)

^b UNIVERSIDAD NACIONAL DE EDUCACIÓN A DISTANCIA   (Spain)

Author keywords

[No Author keywords available]

Indexed keywords

ACTIVATION ENERGY; COMPUTATIONAL METHODS; HYDROLYSIS; ORGANIC SOLVENTS; PROBABILITY DENSITY FUNCTION;

1-ADAMANTYL CHLORIDE (ADCL); METHYL CHLORIDE (MECL); NUCLEOPHILIC SOLVENT ASSISTANCE (NSA); POLARIZABLE CONTINUUM (PCM); TERT-BUTYL CHLORIDE (T-BUCL);

AROMATIC COMPOUNDS;

1 ADAMANTYL CHLORIDE; ALKYL GROUP; CHLORIDE; HALIDE; METHYL CHLORIDE; TERT BUTYL CHLORIDE; UNCLASSIFIED DRUG; WATER;

ARTICLE; CHEMICAL REACTION; COMPLEX FORMATION; DENSITY FUNCTIONAL THEORY; ENERGY; HYDROLYSIS; REACTION ANALYSIS; STEREOCHEMISTRY;

ADAMANTANE; BUTANES; HYDROLYSIS; METHYL CHLORIDE; MODELS, MOLECULAR; SOLVENTS; THERMODYNAMICS; WATER;

EID: 28744442745     PISSN: 00223263     EISSN: None     Source Type: Journal    
DOI: 10.1021/jo0512453     Document Type: Article

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