An efficient computational approach for the evaluation of substituent constants

Journal of Organic Chemistry

Volumn 71, Issue 17, 2006, Pages 6382-6387

  Galabov, Boris ^a   Ilieva, Sonia ^a   Schaefer III, Henry F ^b  

^a UNIVERSITY OF SOFIA   (Bulgaria)

^b UNIVERSITY OF GEORGIA   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CARBON; ELECTRONIC STRUCTURE; ELECTROSTATICS; PROBABILITY DENSITY FUNCTION; RATE CONSTANTS;

BENZENE DERIVATIVES; DENSITY FUNCTIONAL THEORY; ELECTROSTATIC POTENTIAL VALUES (EPN); SUBSTITUENT CONSTANTS;

BENZENE;

SOLVENT; WATER;

ARTICLE; DENSITY FUNCTIONAL THEORY; HYDROGEN BOND; MATHEMATICAL ANALYSIS; MOLECULAR DYNAMICS; MOLECULAR MODEL; PREDICTION;

EID: 33747390799     PISSN: 00223263     EISSN: None     Source Type: Journal    
DOI: 10.1021/jo0605288     Document Type: Article

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